N-cyclopropyl-1,3-dimethyl-N-{[5,6,7-trimethoxy-2-(2-methylphenyl)quinolin-3-yl]methyl}-1H-pyrazole-5-carboxamide

• ChemBase编号: 692474
• 分子式: C29H32N4O4
• 平均质量: 500.58878
• 单一同位素质量: 500.24235552
• SMILES: c1(C(=O)N(Cc2c(nc3c(c(c(c(c3)OC)OC)OC)c2)c2c(C)cccc2)C2CC2)n(nc(c1)C)C
• Canonical SMILES: COc1c(OC)c(OC)cc2c1cc(CN(C(=O)c1cc(nn1C)C)C1CC1)c(n2)c1ccccc1C
• InChI: InChI=1S/C29H32N4O4/c1-17-9-7-8-10-21(17)26-19(14-22-23(30-26)15-25(35-4)28(37-6)27(22)36-5)16-33(20-11-12-20)29(34)24-13-18(2)31-32(24)3/h7-10,13-15,20H,11-12,16H2,1-6H3
• InChIKey: LJDLEXDTHPIMDQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-1,3-dimethyl-N-{[5,6,7-trimethoxy-2-(2-methylphenyl)quinolin-3-yl]methyl}-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-cyclopropyl-2,5-dimethyl-N-{[5,6,7-trimethoxy-2-(2-methylphenyl)quinolin-3-yl]methyl}pyrazole-3-carboxamide
• 别名: N-cyclopropyl-1,3-dimethyl-N-{[5,6,7-trimethoxy-2-(2-methylphenyl)-3-quinolinyl]methyl}-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 4.1175942
• LogD (pH = 7.4): 4.17092
• Log P: 4.171645
• 摩尔折射率: 153.2423 cm^3
• 极化性: 56.614574 Å^3
• 极化表面积: 78.71 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 4.01
• LOG S: -4.69
• 极化表面积: 78.71 Å^2
• 可自由旋转的化学键: 5