N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-(1-methyl-1H-pyrazol-4-yl)quinoline-4-carboxamide

• ChemBase编号: 318149
• 分子式: C20H19N5OS
• 平均质量: 377.46276
• 单一同位素质量: 377.13103125
• SMILES: c1(c2nc3c(c(C(=O)N(Cc4nc(sc4)C)C)c2)cccc3)cn(nc1)C
• Canonical SMILES: Cn1ncc(c1)c1nc2ccccc2c(c1)C(=O)N(Cc1csc(n1)C)C
• InChI: InChI=1S/C20H19N5OS/c1-13-22-15(12-27-13)11-24(2)20(26)17-8-19(14-9-21-25(3)10-14)23-18-7-5-4-6-16(17)18/h4-10,12H,11H2,1-3H3
• InChIKey: WLHJFINZEQXDRL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-(1-methyl-1H-pyrazol-4-yl)quinoline-4-carboxamide
• IUPAC传统名: N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-(1-methylpyrazol-4-yl)quinoline-4-carboxamide
• 别名: N-methyl-2-(1-methyl-1H-pyrazol-4-yl)-N-[(2-methyl-1,3-thiazol-4-yl)methyl]quinoline-4-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.476578
• LogD (pH = 7.4): 2.477618
• Log P: 2.477631
• 摩尔折射率: 116.2582 cm^3
• 极化性: 42.117916 Å^3
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.32
• LOG S: -3.93
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 4