(2R)-2-[3-(diphenylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]pyrrolidine

• ChemBase编号: 672656
• 分子式: C24H26N4O
• 平均质量: 386.48944
• 单一同位素质量: 386.21066147
• SMILES: c12c(n[nH]c2CCN(C1)C(=O)[C@@H]1NCCC1)C(c1ccccc1)c1ccccc1
• Canonical SMILES: O=C(N1CCc2c(C1)c(n[nH]2)C(c1ccccc1)c1ccccc1)[C@H]1CCCN1
• InChI: InChI=1S/C24H26N4O/c29-24(21-12-7-14-25-21)28-15-13-20-19(16-28)23(27-26-20)22(17-8-3-1-4-9-17)18-10-5-2-6-11-18/h1-6,8-11,21-22,25H,7,12-16H2,(H,26,27)/t21-/m1/s1
• InChIKey: AUWALTHNDUVKEW-OAQYLSRUSA-N

名称和登记号

名称

• IUPAC标准名: (2R)-2-[3-(diphenylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]pyrrolidine
• IUPAC传统名: (2R)-2-[3-(diphenylmethyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]pyrrolidine
• 别名: 3-(diphenylmethyl)-5-D-prolyl-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• Acid pKa: 14.056086
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.26145235
• LogD (pH = 7.4): 0.58775556
• Log P: 2.9456136
• 摩尔折射率: 115.2603 cm^3
• 极化性: 44.095203 Å^3
• 极化表面积: 61.02 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: 3.07
• LOG S: -4.64
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 4