N-{[2-(4-chlorophenyl)-7-methoxyquinolin-3-yl]methyl}-N-cyclopropyl-1,3-dimethyl-1H-pyrazole-5-carboxamide

• ChemBase编号: 617592
• 分子式: C26H25ClN4O2
• 平均质量: 460.9553
• 单一同位素质量: 460.16660374
• SMILES: c1(C(=O)N(Cc2c(nc3c(c2)ccc(c3)OC)c2ccc(cc2)Cl)C2CC2)n(nc(c1)C)C
• Canonical SMILES: COc1ccc2c(c1)nc(c(c2)CN(C(=O)c1cc(nn1C)C)C1CC1)c1ccc(cc1)Cl
• InChI: InChI=1S/C26H25ClN4O2/c1-16-12-24(30(2)29-16)26(32)31(21-9-10-21)15-19-13-18-6-11-22(33-3)14-23(18)28-25(19)17-4-7-20(27)8-5-17/h4-8,11-14,21H,9-10,15H2,1-3H3
• InChIKey: UMCFQCHNBXNXCC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(4-chlorophenyl)-7-methoxyquinolin-3-yl]methyl}-N-cyclopropyl-1,3-dimethyl-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-{[2-(4-chlorophenyl)-7-methoxyquinolin-3-yl]methyl}-N-cyclopropyl-2,5-dimethylpyrazole-3-carboxamide
• 别名: N-{[2-(4-chlorophenyl)-7-methoxy-3-quinolinyl]methyl}-N-cyclopropyl-1,3-dimethyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.5663347
• LogD (pH = 7.4): 4.577467
• Log P: 4.577611
• 摩尔折射率: 140.0795 cm^3
• 极化性: 51.67639 Å^3
• 极化表面积: 60.25 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: 5
• 质子供体: 0
• Log P: 4.68
• LOG S: -5.86
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 5