3-cyclopropyl-1-(2,4-dichlorophenyl)-5-[2-(4-methyl-4H-1,2,4-triazol-3-yl)ethyl]-1H-1,2,4-triazole

• ChemBase编号: 682285
• 分子式: C16H16Cl2N6
• 平均质量: 363.24444
• 单一同位素质量: 362.0813499
• SMILES: n1(nc(nc1CCc1n(cnn1)C)C1CC1)c1c(cc(cc1)Cl)Cl
• Canonical SMILES: Clc1ccc(c(c1)Cl)n1nc(nc1CCc1nncn1C)C1CC1
• InChI: InChI=1S/C16H16Cl2N6/c1-23-9-19-21-15(23)7-6-14-20-16(10-2-3-10)22-24(14)13-5-4-11(17)8-12(13)18/h4-5,8-10H,2-3,6-7H2,1H3
• InChIKey: KKKAKHAQFMQXTC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-cyclopropyl-1-(2,4-dichlorophenyl)-5-[2-(4-methyl-4H-1,2,4-triazol-3-yl)ethyl]-1H-1,2,4-triazole
• IUPAC传统名: 3-cyclopropyl-1-(2,4-dichlorophenyl)-5-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-1,2,4-triazole
• 别名: 3-cyclopropyl-1-(2,4-dichlorophenyl)-5-[2-(4-methyl-4H-1,2,4-triazol-3-yl)ethyl]-1H-1,2,4-triazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.0186508
• LogD (pH = 7.4): 3.019696
• Log P: 3.0197093
• 摩尔折射率: 96.4837 cm^3
• 极化性: 35.8497 Å^3
• 极化表面积: 61.42 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: 4
• 质子供体: 0
• Log P: 2.49
• LOG S: -3.98
• 极化表面积: 61.42 Å^2
• 可自由旋转的化学键: 5