(5-{[1-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl}-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-3-yl)methanol

• ChemBase编号: 342661
• 分子式: C17H18FN5O
• 平均质量: 327.3561232
• 单一同位素质量: 327.14953844
• SMILES: c12c([nH]nc1CO)CCN(C2)Cc1cn(nc1)c1cc(F)ccc1
• Canonical SMILES: OCc1n[nH]c2c1CN(CC2)Cc1cnn(c1)c1cccc(c1)F
• InChI: InChI=1S/C17H18FN5O/c18-13-2-1-3-14(6-13)23-9-12(7-19-23)8-22-5-4-16-15(10-22)17(11-24)21-20-16/h1-3,6-7,9,24H,4-5,8,10-11H2,(H,20,21)
• InChIKey: CAJRRFZKGQZIBQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (5-{[1-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl}-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-3-yl)methanol
• IUPAC传统名: (5-{[1-(3-fluorophenyl)pyrazol-4-yl]methyl}-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-3-yl)methanol
• 别名: (5-{[1-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl}-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridin-3-yl)methanol

理论计算性质

JChem

• Acid pKa: 13.238132
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.11783021
• LogD (pH = 7.4): 1.1578819
• Log P: 1.2171304
• 摩尔折射率: 91.07 cm^3
• 极化性: 34.008125 Å^3
• 极化表面积: 69.97 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.53
• LOG S: -1.03
• 极化表面积: 69.97 Å^2
• 可自由旋转的化学键: 4