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

• ChemBase编号: 719747
• 分子式: C27H31N5O4
• 平均质量: 489.56614
• 单一同位素质量: 489.2376045
• SMILES: c1(n(nc(c1)C)C)C(=O)N(Cc1c(nc2c(c1)c(ccc2OC)OC)N1CCCC1)Cc1occc1
• Canonical SMILES: COc1ccc(c2c1cc(CN(C(=O)c1cc(nn1C)C)Cc1ccco1)c(n2)N1CCCC1)OC
• InChI: InChI=1S/C27H31N5O4/c1-18-14-22(30(2)29-18)27(33)32(17-20-8-7-13-36-20)16-19-15-21-23(34-3)9-10-24(35-4)25(21)28-26(19)31-11-5-6-12-31/h7-10,13-15H,5-6,11-12,16-17H2,1-4H3
• InChIKey: VUHGQQQUDBDNMM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[5,8-dimethoxy-2-(pyrrolidin-1-yl)quinolin-3-yl]methyl}-N-(furan-2-ylmethyl)-1,3-dimethyl-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-{[5,8-dimethoxy-2-(pyrrolidin-1-yl)quinolin-3-yl]methyl}-N-(furan-2-ylmethyl)-2,5-dimethylpyrazole-3-carboxamide
• 别名: N-{[5,8-dimethoxy-2-(1-pyrrolidinyl)-3-quinolinyl]methyl}-N-(2-furylmethyl)-1,3-dimethyl-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): 3.186323
• LogD (pH = 7.4): 3.2099633
• Log P: 3.2102735
• 摩尔折射率: 149.0491 cm^3
• 极化性: 52.658157 Å^3
• 极化表面积: 85.86 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: 7
• 质子供体: 0
• Log P: 4.17
• LOG S: -5.93
• 极化表面积: 85.86 Å^2
• 可自由旋转的化学键: 6