2-[1-(4-chloro-2-methylphenyl)-3-methyl-1H-1,2,4-triazol-5-yl]pyrazine

• ChemBase编号: 377423
• 分子式: C14H12ClN5
• 平均质量: 285.73158
• 单一同位素质量: 285.07812309
• SMILES: n1(c(nc(n1)C)c1nccnc1)c1c(cc(cc1)Cl)C
• Canonical SMILES: Clc1ccc(c(c1)C)n1nc(nc1c1nccnc1)C
• InChI: InChI=1S/C14H12ClN5/c1-9-7-11(15)3-4-13(9)20-14(18-10(2)19-20)12-8-16-5-6-17-12/h3-8H,1-2H3
• InChIKey: MAHDFZDWSUYPJA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(4-chloro-2-methylphenyl)-3-methyl-1H-1,2,4-triazol-5-yl]pyrazine
• IUPAC传统名: 2-[2-(4-chloro-2-methylphenyl)-5-methyl-1,2,4-triazol-3-yl]pyrazine
• 别名: 2-[1-(4-chloro-2-methylphenyl)-3-methyl-1H-1,2,4-triazol-5-yl]pyrazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.8716476
• LogD (pH = 7.4): 2.8716488
• Log P: 2.8716488
• 摩尔折射率: 88.48 cm^3
• 极化性: 30.392122 Å^3
• 极化表面积: 56.49 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: 3.1
• LOG S: -3.93
• 极化表面积: 56.49 Å^2
• 可自由旋转的化学键: 2