2-(1-tert-butyl-3-methyl-1H-1,2,4-triazol-5-yl)benzonitrile

• ChemBase编号: 599043
• 分子式: C14H16N4
• 平均质量: 240.30364
• 单一同位素质量: 240.13749653
• SMILES: c1(n(nc(n1)C)C(C)(C)C)c1c(C#N)cccc1
• Canonical SMILES: N#Cc1ccccc1c1nc(nn1C(C)(C)C)C
• InChI: InChI=1S/C14H16N4/c1-10-16-13(18(17-10)14(2,3)4)12-8-6-5-7-11(12)9-15/h5-8H,1-4H3
• InChIKey: OBEPUCHQNXLBPA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-tert-butyl-3-methyl-1H-1,2,4-triazol-5-yl)benzonitrile
• IUPAC传统名: 2-(2-tert-butyl-5-methyl-1,2,4-triazol-3-yl)benzonitrile
• 别名: 2-(1-tert-butyl-3-methyl-1H-1,2,4-triazol-5-yl)benzonitrile

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.0052934
• LogD (pH = 7.4): 3.0053308
• Log P: 3.0053313
• 摩尔折射率: 93.3887 cm^3
• 极化性: 27.411451 Å^3
• 极化表面积: 54.5 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: 3
• 质子供体: 0
• Log P: 2.27
• LOG S: -3.16
• 极化表面积: 54.5 Å^2
• 可自由旋转的化学键: 2