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

• ChemBase编号: 346628
• 分子式: C30H33N5O5
• 平均质量: 543.61352
• 单一同位素质量: 543.24816918
• SMILES: c1(n(nc(c1)C)C)C(=O)N(Cc1c(nc2c(c1)c(ccc2OC)OC)N1CCCC1)Cc1cc2c(OCO2)cc1
• Canonical SMILES: COc1ccc(c2c1cc(CN(C(=O)c1cc(nn1C)C)Cc1ccc3c(c1)OCO3)c(n2)N1CCCC1)OC
• InChI: InChI=1S/C30H33N5O5/c1-19-13-23(33(2)32-19)30(36)35(16-20-7-8-25-27(14-20)40-18-39-25)17-21-15-22-24(37-3)9-10-26(38-4)28(22)31-29(21)34-11-5-6-12-34/h7-10,13-15H,5-6,11-12,16-18H2,1-4H3
• InChIKey: FRUXVNQDJSXIBJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2H-1,3-benzodioxol-5-ylmethyl)-N-{[5,8-dimethoxy-2-(pyrrolidin-1-yl)quinolin-3-yl]methyl}-1,3-dimethyl-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-(2H-1,3-benzodioxol-5-ylmethyl)-N-{[5,8-dimethoxy-2-(pyrrolidin-1-yl)quinolin-3-yl]methyl}-2,5-dimethylpyrazole-3-carboxamide
• 别名: N-(1,3-benzodioxol-5-ylmethyl)-N-{[5,8-dimethoxy-2-(1-pyrrolidinyl)-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): 3.7493088
• LogD (pH = 7.4): 3.7729502
• Log P: 3.7732604
• 摩尔折射率: 162.4251 cm^3
• 极化性: 58.258457 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: 4.56
• LOG S: -5.83
• 极化表面积: 91.18 Å^2
• 可自由旋转的化学键: 6