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

• ChemBase编号: 631615
• 分子式: C16H16F2N6
• 平均质量: 330.3352464
• 单一同位素质量: 330.14045098
• SMILES: n1n(c(nc1C1CC1)CCc1n(cnn1)C)c1cc(c(cc1)F)F
• Canonical SMILES: Fc1ccc(cc1F)n1nc(nc1CCc1nncn1C)C1CC1
• InChI: InChI=1S/C16H16F2N6/c1-23-9-19-21-15(23)7-6-14-20-16(10-2-3-10)22-24(14)11-4-5-12(17)13(18)8-11/h4-5,8-10H,2-3,6-7H2,1H3
• InChIKey: HUNOCBASBQNLTB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-cyclopropyl-1-(3,4-difluorophenyl)-5-[2-(4-methyl-4H-1,2,4-triazol-3-yl)ethyl]-1H-1,2,4-triazole
• IUPAC传统名: 3-cyclopropyl-1-(3,4-difluorophenyl)-5-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-1,2,4-triazole
• 别名: 3-cyclopropyl-1-(3,4-difluorophenyl)-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): 2.1842108
• LogD (pH = 7.4): 2.1852612
• Log P: 2.1852746
• 摩尔折射率: 87.3069 cm^3
• 极化性: 31.473589 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: 1.3
• LOG S: -2.72
• 极化表面积: 61.42 Å^2
• 可自由旋转的化学键: 5