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

• ChemBase编号: 384118
• 分子式: C24H25N5O
• 平均质量: 399.4882
• 单一同位素质量: 399.20591045
• SMILES: C(=O)(c1c2c(nc(c3cn(nc3)C)c1)cc(cc2)C)N(Cc1cnccc1)C(C)C
• Canonical SMILES: Cc1ccc2c(c1)nc(cc2C(=O)N(C(C)C)Cc1cccnc1)c1cnn(c1)C
• InChI: InChI=1S/C24H25N5O/c1-16(2)29(14-18-6-5-9-25-12-18)24(30)21-11-22(19-13-26-28(4)15-19)27-23-10-17(3)7-8-20(21)23/h5-13,15-16H,14H2,1-4H3
• InChIKey: HSONUYOWPKARBH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-methyl-2-(1-methyl-1H-pyrazol-4-yl)-N-(propan-2-yl)-N-(pyridin-3-ylmethyl)quinoline-4-carboxamide
• IUPAC传统名: N-isopropyl-7-methyl-2-(1-methylpyrazol-4-yl)-N-(pyridin-3-ylmethyl)quinoline-4-carboxamide
• 别名: N-isopropyl-7-methyl-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): 3.6110623
• LogD (pH = 7.4): 3.6824229
• Log P: 3.6834338
• 摩尔折射率: 129.183 cm^3
• 极化性: 47.18508 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: 3.31
• LOG S: -3.64
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 5