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

• ChemBase编号: 432470
• 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)CC)c1)cc(cc2)C
• Canonical SMILES: CCN(C(=O)c1cc(nc2c1ccc(c2)C)c1cnn(c1)CC)Cc1cccnc1
• InChI: InChI=1S/C24H25N5O/c1-4-28(15-18-7-6-10-25-13-18)24(30)21-12-22(19-14-26-29(5-2)16-19)27-23-11-17(3)8-9-20(21)23/h6-14,16H,4-5,15H2,1-3H3
• InChIKey: AQAPCEWKCJULNB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-2-(1-ethyl-1H-pyrazol-4-yl)-7-methyl-N-(pyridin-3-ylmethyl)quinoline-4-carboxamide
• IUPAC传统名: N-ethyl-2-(1-ethylpyrazol-4-yl)-7-methyl-N-(pyridin-3-ylmethyl)quinoline-4-carboxamide
• 别名: N-ethyl-2-(1-ethyl-1H-pyrazol-4-yl)-7-methyl-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): 3.5512857
• LogD (pH = 7.4): 3.6226556
• Log P: 3.6236665
• 摩尔折射率: 129.5128 cm^3
• 极化性: 47.18496 Å^3
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.53
• LOG S: -3.83
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 6