2-[3-(4-phenylphenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]ethan-1-ol

• ChemBase编号: 495642
• 分子式: C20H21N3O
• 平均质量: 319.40024
• 单一同位素质量: 319.16846231
• SMILES: c12c(n[nH]c1CCN(C2)CCO)c1ccc(cc1)c1ccccc1
• Canonical SMILES: OCCN1CCc2c(C1)c(n[nH]2)c1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C20H21N3O/c24-13-12-23-11-10-19-18(14-23)20(22-21-19)17-8-6-16(7-9-17)15-4-2-1-3-5-15/h1-9,24H,10-14H2,(H,21,22)
• InChIKey: ZYCZXJXYYOZVKN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(4-phenylphenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]ethan-1-ol
• IUPAC传统名: 2-[3-(4-phenylphenyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]ethanol
• 别名: 2-(3-biphenyl-4-yl-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl)ethanol

理论计算性质

JChem

• Acid pKa: 14.364621
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.4461052
• LogD (pH = 7.4): 2.2131839
• Log P: 2.9402137
• 摩尔折射率: 97.7783 cm^3
• 极化性: 39.70321 Å^3
• 极化表面积: 52.15 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: 3
• 质子供体: 2
• Log P: 3.52
• LOG S: -3.53
• 极化表面积: 52.15 Å^2
• 可自由旋转的化学键: 4