N-ethyl-7,8-dimethyl-2-(1-methyl-1H-pyrazol-4-yl)-N-(pyridin-3-ylmethyl)quinoline-4-carboxamide

• ChemBase编号: 329074
• 分子式: C24H25N5O
• 平均质量: 399.4882
• 单一同位素质量: 399.20591045
• SMILES: c1(C(=O)N(Cc2cnccc2)CC)c2c(nc(c3cn(nc3)C)c1)c(c(cc2)C)C
• Canonical SMILES: CCN(C(=O)c1cc(nc2c1ccc(c2C)C)c1cnn(c1)C)Cc1cccnc1
• InChI: InChI=1S/C24H25N5O/c1-5-29(14-18-7-6-10-25-12-18)24(30)21-11-22(19-13-26-28(4)15-19)27-23-17(3)16(2)8-9-20(21)23/h6-13,15H,5,14H2,1-4H3
• InChIKey: PGWXEYKJYQKTGW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-7,8-dimethyl-2-(1-methyl-1H-pyrazol-4-yl)-N-(pyridin-3-ylmethyl)quinoline-4-carboxamide
• IUPAC传统名: N-ethyl-7,8-dimethyl-2-(1-methylpyrazol-4-yl)-N-(pyridin-3-ylmethyl)quinoline-4-carboxamide
• 别名: N-ethyl-7,8-dimethyl-2-(1-methyl-1H-pyrazol-4-yl)-N-(pyridin-3-ylmethyl)quinoline-4-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.7078993
• LogD (pH = 7.4): 3.7792692
• Log P: 3.78028
• 摩尔折射率: 129.8054 cm^3
• 极化性: 47.104187 Å^3
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.45
• LOG S: -3.76
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 5