N-(2H-1,3-benzodioxol-5-ylmethyl)-N-{[2-(dimethylamino)-5,8-dimethoxyquinolin-3-yl]methyl}-1,3-dimethyl-1H-pyrazole-5-carboxamide

• ChemBase编号: 633149
• 分子式: C28H31N5O5
• 平均质量: 517.57624
• 单一同位素质量: 517.23251912
• SMILES: c1(n(nc(c1)C)C)C(=O)N(Cc1c(nc2c(c1)c(ccc2OC)OC)N(C)C)Cc1cc2c(OCO2)cc1
• Canonical SMILES: COc1ccc(c2c1cc(CN(C(=O)c1cc(nn1C)C)Cc1ccc3c(c1)OCO3)c(n2)N(C)C)OC
• InChI: InChI=1S/C28H31N5O5/c1-17-11-21(32(4)30-17)28(34)33(14-18-7-8-23-25(12-18)38-16-37-23)15-19-13-20-22(35-5)9-10-24(36-6)26(20)29-27(19)31(2)3/h7-13H,14-16H2,1-6H3
• InChIKey: JSFACRPQTHZRBV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2H-1,3-benzodioxol-5-ylmethyl)-N-{[2-(dimethylamino)-5,8-dimethoxyquinolin-3-yl]methyl}-1,3-dimethyl-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-(2H-1,3-benzodioxol-5-ylmethyl)-N-{[2-(dimethylamino)-5,8-dimethoxyquinolin-3-yl]methyl}-2,5-dimethylpyrazole-3-carboxamide
• 别名: N-(1,3-benzodioxol-5-ylmethyl)-N-{[2-(dimethylamino)-5,8-dimethoxy-3-quinolinyl]methyl}-1,3-dimethyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• 质子受体: 8
• 质子供体: 0
• LogD (pH = 5.5): 3.3396566
• LogD (pH = 7.4): 3.3671012
• Log P: 3.3674629
• 摩尔折射率: 154.8841 cm^3
• 极化性: 55.304943 Å^3
• 极化表面积: 91.18 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: 8
• 质子供体: 0
• Log P: 3.92
• LOG S: -4.94
• 极化表面积: 91.18 Å^2
• 可自由旋转的化学键: 5