5-[4-(4-chlorophenyl)butanoyl]-1-methyl-N-[3-(morpholin-4-yl)propyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide

• ChemBase编号: 462274
• 分子式: C25H34ClN5O3
• 平均质量: 488.02216
• 单一同位素质量: 487.23501765
• SMILES: c12c(nn(c1CCN(C2)C(=O)CCCc1ccc(Cl)cc1)C)C(=O)NCCCN1CCOCC1
• Canonical SMILES: Clc1ccc(cc1)CCCC(=O)N1CCc2c(C1)c(nn2C)C(=O)NCCCN1CCOCC1
• InChI: InChI=1S/C25H34ClN5O3/c1-29-22-10-13-31(23(32)5-2-4-19-6-8-20(26)9-7-19)18-21(22)24(28-29)25(33)27-11-3-12-30-14-16-34-17-15-30/h6-9H,2-5,10-18H2,1H3,(H,27,33)
• InChIKey: SEUJYFUWFCIQFE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[4-(4-chlorophenyl)butanoyl]-1-methyl-N-[3-(morpholin-4-yl)propyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC传统名: 5-[4-(4-chlorophenyl)butanoyl]-1-methyl-N-[3-(morpholin-4-yl)propyl]-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: 5-[4-(4-chlorophenyl)butanoyl]-1-methyl-N-[3-(4-morpholinyl)propyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.00422
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.53895426
• LogD (pH = 7.4): 1.8301197
• Log P: 1.9483775
• 摩尔折射率: 145.3636 cm^3
• 极化性: 50.976486 Å^3
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.6
• LOG S: -5.1
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 9