5-[1-(4-chlorophenyl)cyclobutanecarbonyl]-N,N-dimethyl-1-(3,3,3-trifluoropropyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide

• ChemBase编号: 841358
• 分子式: C23H26ClF3N4O2
• 平均质量: 482.9263496
• 单一同位素质量: 482.16963843
• SMILES: c1(c2c(n(n1)CCC(F)(F)F)CCN(C(=O)C1(c3ccc(cc3)Cl)CCC1)C2)C(=O)N(C)C
• Canonical SMILES: Clc1ccc(cc1)C1(CCC1)C(=O)N1CCc2c(C1)c(nn2CCC(F)(F)F)C(=O)N(C)C
• InChI: InChI=1S/C23H26ClF3N4O2/c1-29(2)20(32)19-17-14-30(12-8-18(17)31(28-19)13-11-23(25,26)27)21(33)22(9-3-10-22)15-4-6-16(24)7-5-15/h4-7H,3,8-14H2,1-2H3
• InChIKey: SMSKGKXDAMSCJY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[1-(4-chlorophenyl)cyclobutanecarbonyl]-N,N-dimethyl-1-(3,3,3-trifluoropropyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC传统名: 5-[1-(4-chlorophenyl)cyclobutanecarbonyl]-N,N-dimethyl-1-(3,3,3-trifluoropropyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: 5-{[1-(4-chlorophenyl)cyclobutyl]carbonyl}-N,N-dimethyl-1-(3,3,3-trifluoropropyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.357412
• LogD (pH = 7.4): 3.3574128
• Log P: 3.3574128
• 摩尔折射率: 130.8755 cm^3
• 极化性: 44.39825 Å^3
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.33
• LOG S: -6.12
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 5