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: 482379
• 分子式: C20H21N7O
• 平均质量: 375.42704
• 单一同位素质量: 375.18075833
• SMILES: c1(c2nc3c(c(C(=O)N(Cc4n(cnn4)C)C)c2)cccc3)cn(nc1)CC
• Canonical SMILES: CCn1ncc(c1)c1nc2ccccc2c(c1)C(=O)N(Cc1nncn1C)C
• InChI: InChI=1S/C20H21N7O/c1-4-27-11-14(10-22-27)18-9-16(15-7-5-6-8-17(15)23-18)20(28)25(2)12-19-24-21-13-26(19)3/h5-11,13H,4,12H2,1-3H3
• InChIKey: HYQJAQXUXJAUEW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 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: 2-(1-ethylpyrazol-4-yl)-N-methyl-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]quinoline-4-carboxamide
• 别名: 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): 1.188837
• LogD (pH = 7.4): 1.1890281
• Log P: 1.1890305
• 摩尔折射率: 119.2746 cm^3
• 极化性: 42.123383 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: 0.63
• LOG S: -2.48
• 极化表面积: 81.73 Å^2
• 可自由旋转的化学键: 5