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

• ChemBase编号: 771092
• 分子式: C21H23N3O
• 平均质量: 333.42682
• 单一同位素质量: 333.18411237
• SMILES: c12c(n[nH]c1CCN(C2)CCO)C(c1ccccc1)c1ccccc1
• Canonical SMILES: OCCN1CCc2c(C1)c(n[nH]2)C(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C21H23N3O/c25-14-13-24-12-11-19-18(15-24)21(23-22-19)20(16-7-3-1-4-8-16)17-9-5-2-6-10-17/h1-10,20,25H,11-15H2,(H,22,23)
• InChIKey: CMZCBRFTEDKQMD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.3553
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.9483116
• LogD (pH = 7.4): 2.5696049
• Log P: 2.902413
• 摩尔折射率: 101.8608 cm^3
• 极化性: 38.641045 Å^3
• 极化表面积: 52.15 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.53
• LOG S: -3.64
• 极化表面积: 52.15 Å^2
• 可自由旋转的化学键: 5