Tìm theo
N-{3-[4-hydroxy-1-(3-methylbutyl)-2-oxo-1,2-dihydropyrrolo[1,2-b]pyridazin-3-yl]-1,1-dioxido-2H-1,2,
Thuốc Gốc
Small Molecule
CTHH: C20H23N5O6S2
PTK: 493.557
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
C20H23N5O6S2
Phân tử khối
493.557
Monoisotopic mass
493.108974873
InChI
InChI=1S/C20H23N5O6S2/c1-12(2)8-10-25-20(27)17(18(26)15-5-4-9-24(15)25)19-21-14-7-6-13(22-32(3,28)29)11-16(14)33(30,31)23-19/h4-7,9,11-12,22,26H,8,10H2,1-3H3,(H,21,23)
InChI Key
InChIKey=FTVCONULIKITPZ-UHFFFAOYSA-N
IUPAC Name
N-{3-[4-hydroxy-1-(3-methylbutyl)-2-oxo-1H,2H-pyrrolo[1,2-b]pyridazin-3-yl]-1,1-dioxo-2H-1$l^{6},2,4-benzothiadiazin-7-yl}methanesulfonamide
Traditional IUPAC Name
N-{3-[4-hydroxy-1-(3-methylbutyl)-2-oxopyrrolo[1,2-b]pyridazin-3-yl]-1,1-dioxo-2H-1$l^{6},2,4-benzothiadiazin-7-yl}methanesulfonamide
SMILES
CC(C)CCN1N2C=CC=C2C(O)=C(C1=O)C1=NC2=C(C=C(NS(C)(=O)=O)C=C2)S(=O)(=O)N1
Độ hòa tan
3.33e-01 g/l
logP
-0.11
logS
-3.2
pKa (strongest acidic)
6.82
pKa (Strongest Basic)
-3.1
PSA
150.17 Å2
Refractivity
125.12 m3·mol-1
Polarizability
50.02 Å3
Rotatable Bond Count
5
H Bond Acceptor Count
7
H Bond Donor Count
3
Physiological Charge
0
Number of Rings
4
Bioavailability
1
Rule of Five
true
Tài Liệu Tham Khảo Thêm
drugbank
http://www.drugbank.ca/drugs/DB07062
PubChem Compound
http://pubchem.ncbi.nlm.nih.gov/summary/summary.cgi?sid=46937047
PubChem Substance
http://pubchem.ncbi.nlm.nih.gov/summary/summary.cgi?sid=99443533
ChemSpider
http://www.chemspider.com/Chemical-Structure.23315737.html
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