4-[2-methyl-6-(4H-1,2,4-triazol-4-yl)pyridin-3-yl]benzonitrile

• ChemBase编号: 579211
• 分子式: C15H11N5
• 平均质量: 261.28134
• 单一同位素质量: 261.10144538
• SMILES: n1(c2nc(c(cc2)c2ccc(C#N)cc2)C)cnnc1
• Canonical SMILES: N#Cc1ccc(cc1)c1ccc(nc1C)n1cnnc1
• InChI: InChI=1S/C15H11N5/c1-11-14(13-4-2-12(8-16)3-5-13)6-7-15(19-11)20-9-17-18-10-20/h2-7,9-10H,1H3
• InChIKey: WQGPMQFODQJOJC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-methyl-6-(4H-1,2,4-triazol-4-yl)pyridin-3-yl]benzonitrile
• IUPAC传统名: 4-[2-methyl-6-(1,2,4-triazol-4-yl)pyridin-3-yl]benzonitrile
• 别名: 4-[2-methyl-6-(4H-1,2,4-triazol-4-yl)pyridin-3-yl]benzonitrile

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.7624564
• LogD (pH = 7.4): 1.7871118
• Log P: 1.7874354
• 摩尔折射率: 87.8285 cm^3
• 极化性: 29.516886 Å^3
• 极化表面积: 67.39 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.57
• LOG S: -2.71
• 极化表面积: 67.39 Å^2
• 可自由旋转的化学键: 2