2-{4-[5-(4-chlorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-3-yl]piperidin-1-yl}-2-oxoethanol
Thuốc Gốc
Small Molecule
CTHH: C20H20ClN5O2
PTK: 397.858
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
Phân tử khối
397.858
Monoisotopic mass
397.130552616
InChI
InChI=1S/C20H20ClN5O2/c21-15-3-1-13(2-4-15)19-18(16-5-8-22-12-23-16)20(25-24-19)14-6-9-26(10-7-14)17(28)11-27/h1-5,8,12,14,27H,6-7,9-11H2,(H,24,25)
InChI Key
InChIKey=CATQHDWESBRRQA-UHFFFAOYSA-N
IUPAC Name
1-{4-[5-(4-chlorophenyl)-4-(pyrimidin-4-yl)-1H-pyrazol-3-yl]piperidin-1-yl}-2-hydroxyethan-1-one
Traditional IUPAC Name
1-{4-[5-(4-chlorophenyl)-4-(pyrimidin-4-yl)-1H-pyrazol-3-yl]piperidin-1-yl}-2-hydroxyethanone
SMILES
OCC(=O)N1CCC(CC1)C1=NNC(=C1C1=NC=NC=C1)C1=CC=C(Cl)C=C1
Độ hòa tan
6.68e-02 g/l
logP
1.59
logS
-3.8
pKa (strongest acidic)
12.44
pKa (Strongest Basic)
1.54
PSA
95 Å2
Refractivity
107.28 m3·mol-1
Polarizability
41.38 Å3
Rotatable Bond Count
4
H Bond Acceptor Count
5
H Bond Donor Count
2
Physiological Charge
0
Number of Rings
4
Bioavailability
1
Rule of Five
true
Ghose Filter
true
Tài Liệu Tham Khảo Thêm
drugbank
PubChem Compound
PubChem Substance
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