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

• ChemBase编号: 665515
• 分子式: C27H29ClN4O2
• 平均质量: 476.99776
• 单一同位素质量: 476.19790387
• SMILES: c1(n(nc(c1)C)C)C(=O)N(Cc1c(nc2c(c1)ccc(c2)C)c1cc(Cl)ccc1)CCCOC
• Canonical SMILES: COCCCN(C(=O)c1cc(nn1C)C)Cc1cc2ccc(cc2nc1c1cccc(c1)Cl)C
• InChI: InChI=1S/C27H29ClN4O2/c1-18-9-10-20-15-22(26(29-24(20)13-18)21-7-5-8-23(28)16-21)17-32(11-6-12-34-4)27(33)25-14-19(2)30-31(25)3/h5,7-10,13-16H,6,11-12,17H2,1-4H3
• InChIKey: DWWSQBXJKVMFSE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(3-chlorophenyl)-7-methylquinolin-3-yl]methyl}-N-(3-methoxypropyl)-1,3-dimethyl-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-{[2-(3-chlorophenyl)-7-methylquinolin-3-yl]methyl}-N-(3-methoxypropyl)-2,5-dimethylpyrazole-3-carboxamide
• 别名: N-{[2-(3-chlorophenyl)-7-methyl-3-quinolinyl]methyl}-N-(3-methoxypropyl)-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): 4.7943935
• LogD (pH = 7.4): 4.7961016
• Log P: 4.7961235
• 摩尔折射率: 147.3552 cm^3
• 极化性: 54.19372 Å^3
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 5.0
• LOG S: -6.38
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 7