(5R)-5-[3-(naphthalen-1-yl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]pyrrolidin-2-one

• ChemBase编号: 325057
• 分子式: C21H20N4O2
• 平均质量: 360.4091
• 单一同位素质量: 360.1586259
• SMILES: c12c(n[nH]c2CCN(C1)C(=O)[C@@H]1NC(=O)CC1)c1c2c(ccc1)cccc2
• Canonical SMILES: O=C1CC[C@@H](N1)C(=O)N1CCc2c(C1)c(n[nH]2)c1cccc2c1cccc2
• InChI: InChI=1S/C21H20N4O2/c26-19-9-8-18(22-19)21(27)25-11-10-17-16(12-25)20(24-23-17)15-7-3-5-13-4-1-2-6-14(13)15/h1-7,18H,8-12H2,(H,22,26)(H,23,24)/t18-/m1/s1
• InChIKey: JWYKBQBOXPWQNS-GOSISDBHSA-N

名称和登记号

名称

• IUPAC标准名: (5R)-5-[3-(naphthalen-1-yl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]pyrrolidin-2-one
• IUPAC传统名: (5R)-5-[3-(naphthalen-1-yl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]pyrrolidin-2-one
• 别名: (5R)-5-{[3-(1-naphthyl)-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl]carbonyl}pyrrolidin-2-one

理论计算性质

JChem

• Acid pKa: 11.463689
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.5330647
• LogD (pH = 7.4): 1.5331033
• Log P: 1.5331376
• 摩尔折射率: 102.5153 cm^3
• 极化性: 41.29773 Å^3
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 0.8
• LOG S: -2.51
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 2