3-{2-[5-(3,4-dichlorophenyl)-4-phenyl-1H-imidazol-1-yl]ethyl}-4-methyl-4H-1,2,4-triazole

• ChemBase编号: 665633
• 分子式: C20H17Cl2N5
• 平均质量: 398.28848
• 单一同位素质量: 397.08610093
• SMILES: n1c(c(n(c1)CCc1n(cnn1)C)c1cc(c(cc1)Cl)Cl)c1ccccc1
• Canonical SMILES: Clc1ccc(cc1Cl)c1n(cnc1c1ccccc1)CCc1nncn1C
• InChI: InChI=1S/C20H17Cl2N5/c1-26-13-24-25-18(26)9-10-27-12-23-19(14-5-3-2-4-6-14)20(27)15-7-8-16(21)17(22)11-15/h2-8,11-13H,9-10H2,1H3
• InChIKey: YBJASUVWKFUGCF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[5-(3,4-dichlorophenyl)-4-phenyl-1H-imidazol-1-yl]ethyl}-4-methyl-4H-1,2,4-triazole
• IUPAC传统名: 3-{2-[5-(3,4-dichlorophenyl)-4-phenylimidazol-1-yl]ethyl}-4-methyl-1,2,4-triazole
• 别名: 3-{2-[5-(3,4-dichlorophenyl)-4-phenyl-1H-imidazol-1-yl]ethyl}-4-methyl-4H-1,2,4-triazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.8272936
• LogD (pH = 7.4): 4.0619693
• Log P: 4.06625
• 摩尔折射率: 110.0037 cm^3
• 极化性: 43.608673 Å^3
• 极化表面积: 48.53 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.39
• LOG S: -5.0
• 极化表面积: 48.53 Å^2
• 可自由旋转的化学键: 5