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

• ChemBase编号: 686287
• 分子式: C17H19N5O
• 平均质量: 309.36566
• 单一同位素质量: 309.15896025
• SMILES: c12c([nH]nc1CO)CCN(C2)Cc1ccc(n2nccc2)cc1
• Canonical SMILES: OCc1n[nH]c2c1CN(CC2)Cc1ccc(cc1)n1cccn1
• InChI: InChI=1S/C17H19N5O/c23-12-17-15-11-21(9-6-16(15)19-20-17)10-13-2-4-14(5-3-13)22-8-1-7-18-22/h1-5,7-8,23H,6,9-12H2,(H,19,20)
• InChIKey: IVXHGDSEKMQQJI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.238133
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.78513855
• LogD (pH = 7.4): 0.79139465
• Log P: 1.0744284
• 摩尔折射率: 90.8536 cm^3
• 极化性: 34.340614 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: 0.48
• LOG S: -0.86
• 极化表面积: 69.97 Å^2
• 可自由旋转的化学键: 4