4-{[5-(2,2-diphenylethyl)-3-(pyrrolidine-1-carbonyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-1-yl]methyl}pyridine

• ChemBase编号: 323653
• 分子式: C31H33N5O
• 平均质量: 491.62662
• 单一同位素质量: 491.2685107
• SMILES: c1(c2c(n(n1)Cc1ccncc1)CCN(C2)CC(c1ccccc1)c1ccccc1)C(=O)N1CCCC1
• Canonical SMILES: O=C(c1nn(c2c1CN(CC2)CC(c1ccccc1)c1ccccc1)Cc1ccncc1)N1CCCC1
• InChI: InChI=1S/C31H33N5O/c37-31(35-18-7-8-19-35)30-28-23-34(20-15-29(28)36(33-30)21-24-13-16-32-17-14-24)22-27(25-9-3-1-4-10-25)26-11-5-2-6-12-26/h1-6,9-14,16-17,27H,7-8,15,18-23H2
• InChIKey: JPTCNIQEUANZTB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[5-(2,2-diphenylethyl)-3-(pyrrolidine-1-carbonyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-1-yl]methyl}pyridine
• IUPAC传统名: 4-{[5-(2,2-diphenylethyl)-3-(pyrrolidine-1-carbonyl)-4H,6H,7H-pyrazolo[4,3-c]pyridin-1-yl]methyl}pyridine
• 别名: 5-(2,2-diphenylethyl)-1-(4-pyridinylmethyl)-3-(1-pyrrolidinylcarbonyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.97381943
• LogD (pH = 7.4): 2.8353708
• Log P: 4.1820426
• 摩尔折射率: 159.2323 cm^3
• 极化性: 56.118343 Å^3
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.42
• LOG S: -5.92
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 7