Tìm theo
(1E)-5-(1-piperidin-4-yl-3-pyridin-4-yl-1H-pyrazol-4-yl)-2,3-dihydro-1H-inden-1-one oxime
Thuốc Gốc
Small Molecule
CTHH: C22H23N5O
PTK: 373.4509
(1E)-5-(1-piperidin-4-yl-3-pyridin-4-yl-1h-pyrazol-4-yl)-2,3-dihydro-1h-inden-1-one oxime is a solid. This compound belongs to the phenylpyrazoles. These are compounds containing a phenylpyrazole skeleton, which consists of a pyrazole bound to a phenyl group. It targets the protein serine/threonine-protein kinase B-raf.
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
C22H23N5O
Phân tử khối
373.4509
Monoisotopic mass
373.190260383
InChI
InChI=1S/C22H23N5O/c28-26-21-4-2-16-13-17(1-3-19(16)21)20-14-27(18-7-11-24-12-8-18)25-22(20)15-5-9-23-10-6-15/h1,3,5-6,9-10,13-14,18,24,28H,2,4,7-8,11-12H2/b26-21+
InChI Key
InChIKey=KWEFZSZCLBHIEQ-YYADALCUSA-N
IUPAC Name
N-[(1E)-5-[1-(piperidin-4-yl)-3-(pyridin-4-yl)-1H-pyrazol-4-yl]-2,3-dihydro-1H-inden-1-ylidene]hydroxylamine
Traditional IUPAC Name
N-[(1E)-5-[1-(piperidin-4-yl)-3-(pyridin-4-yl)pyrazol-4-yl]-2,3-dihydroinden-1-ylidene]hydroxylamine
SMILES
O\N=C1/CCC2=CC(=CC=C12)C1=CN(N=C1C1=CC=NC=C1)C1CCNCC1
Độ hòa tan
3.87e-02 g/l
logP
1.15
logS
-4
pKa (strongest acidic)
8.37
pKa (Strongest Basic)
10.13
PSA
75.33 Å2
Refractivity
120.35 m3·mol-1
Polarizability
41.93 Å3
Rotatable Bond Count
3
H Bond Acceptor Count
5
H Bond Donor Count
2
Physiological Charge
1
Number of Rings
5
Bioavailability
1
Rule of Five
true
Ghose Filter
true
Tài Liệu Tham Khảo Thêm
drugbank
http://www.drugbank.ca/drugs/DB08553
PubChem Compound
http://pubchem.ncbi.nlm.nih.gov/summary/summary.cgi?sid=11653652
PubChem Substance
http://pubchem.ncbi.nlm.nih.gov/summary/summary.cgi?sid=99445024
ChemSpider
http://www.chemspider.com/Chemical-Structure.9828390.html
... loading
... loading