6-chloro-2-(1-ethyl-1H-pyrazol-4-yl)-N-methyl-N-[(4-methyl-4H-1,2,4-triazol-3-yl)methyl]quinoline-4-carboxamide

• ChemBase编号: 567776
• 分子式: C20H20ClN7O
• 平均质量: 409.8721
• 单一同位素质量: 409.14178598
• SMILES: c1(C(=O)N(Cc2n(cnn2)C)C)c2c(nc(c3cn(nc3)CC)c1)ccc(c2)Cl
• Canonical SMILES: CCn1ncc(c1)c1nc2ccc(cc2c(c1)C(=O)N(Cc1nncn1C)C)Cl
• InChI: InChI=1S/C20H20ClN7O/c1-4-28-10-13(9-23-28)18-8-16(15-7-14(21)5-6-17(15)24-18)20(29)26(2)11-19-25-22-12-27(19)3/h5-10,12H,4,11H2,1-3H3
• InChIKey: ANROVODLEKPMGQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-chloro-2-(1-ethyl-1H-pyrazol-4-yl)-N-methyl-N-[(4-methyl-4H-1,2,4-triazol-3-yl)methyl]quinoline-4-carboxamide
• IUPAC传统名: 6-chloro-2-(1-ethylpyrazol-4-yl)-N-methyl-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]quinoline-4-carboxamide
• 别名: 6-chloro-2-(1-ethyl-1H-pyrazol-4-yl)-N-methyl-N-[(4-methyl-4H-1,2,4-triazol-3-yl)methyl]quinoline-4-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.7929119
• LogD (pH = 7.4): 1.7930732
• Log P: 1.7930752
• 摩尔折射率: 124.0794 cm^3
• 极化性: 43.9777 Å^3
• 极化表面积: 81.73 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: 5
• 质子供体: 0
• Log P: 1.36
• LOG S: -3.35
• 极化表面积: 81.73 Å^2
• 可自由旋转的化学键: 5