7-chloro-N-methyl-N-[(4-methyl-4H-1,2,4-triazol-3-yl)methyl]quinoxalin-2-amine

• ChemBase编号: 358047
• 分子式: C13H13ClN6
• 平均质量: 288.73552
• 单一同位素质量: 288.08902213
• SMILES: c1(n(cnn1)C)CN(c1nc2cc(ccc2nc1)Cl)C
• Canonical SMILES: Clc1ccc2c(c1)nc(cn2)N(Cc1nncn1C)C
• InChI: InChI=1S/C13H13ClN6/c1-19(7-13-18-16-8-20(13)2)12-6-15-10-4-3-9(14)5-11(10)17-12/h3-6,8H,7H2,1-2H3
• InChIKey: MZWNTDXHCIMHFV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-chloro-N-methyl-N-[(4-methyl-4H-1,2,4-triazol-3-yl)methyl]quinoxalin-2-amine
• IUPAC传统名: 7-chloro-N-methyl-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]quinoxalin-2-amine
• 别名: 7-chloro-N-methyl-N-[(4-methyl-4H-1,2,4-triazol-3-yl)methyl]-2-quinoxalinamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.5477835
• LogD (pH = 7.4): 1.5480155
• Log P: 1.5480183
• 摩尔折射率: 79.0046 cm^3
• 极化性: 30.029833 Å^3
• 极化表面积: 59.73 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.32
• LOG S: -2.43
• 极化表面积: 59.73 Å^2
• 可自由旋转的化学键: 3