2-(1H-1,2,4-triazol-1-yl)-3-{[2-(2,4,5-trimethylphenyl)-1H-imidazol-1-yl]methyl}pyridine

• ChemBase编号: 359404
• 分子式: C20H20N6
• 平均质量: 344.413
• 单一同位素质量: 344.17494467
• SMILES: c1(n(Cc2c(n3ncnc3)nccc2)ccn1)c1cc(c(cc1C)C)C
• Canonical SMILES: Cc1cc(C)c(cc1c1nccn1Cc1cccnc1n1cncn1)C
• InChI: InChI=1S/C20H20N6/c1-14-9-16(3)18(10-15(14)2)20-23-7-8-25(20)11-17-5-4-6-22-19(17)26-13-21-12-24-26/h4-10,12-13H,11H2,1-3H3
• InChIKey: MLEODSVIIRMCGZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.5406718
• LogD (pH = 7.4): 4.1219482
• Log P: 4.1440434
• 摩尔折射率: 114.4397 cm^3
• 极化性: 38.68575 Å^3
• 极化表面积: 61.42 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.27
• LOG S: -3.65
• 极化表面积: 61.42 Å^2
• 可自由旋转的化学键: 4