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

• ChemBase编号: 697142
• 分子式: C17H14ClN7
• 平均质量: 351.79296
• 单一同位素质量: 351.09992116
• SMILES: n1(c(nc(n1)C)c1cnc(n2cnnc2)cc1)c1c(cc(cc1)Cl)C
• Canonical SMILES: Clc1ccc(c(c1)C)n1nc(nc1c1ccc(nc1)n1cnnc1)C
• InChI: InChI=1S/C17H14ClN7/c1-11-7-14(18)4-5-15(11)25-17(22-12(2)23-25)13-3-6-16(19-8-13)24-9-20-21-10-24/h3-10H,1-2H3
• InChIKey: ACYVMQTXDIXLSJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.9337091
• LogD (pH = 7.4): 2.9344978
• Log P: 2.9345078
• 摩尔折射率: 119.487 cm^3
• 极化性: 36.81135 Å^3
• 极化表面积: 74.31 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: 5
• 质子供体: 0
• Log P: 2.39
• LOG S: -3.8
• 极化表面积: 74.31 Å^2
• 可自由旋转的化学键: 3