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

• ChemBase编号: 760959
• 分子式: C19H16N6
• 平均质量: 328.37054
• 单一同位素质量: 328.14364454
• SMILES: n1c(n(nc1C1CC1)c1ccccc1)c1cc(n2cnnc2)ccc1
• Canonical SMILES: c1ccc(cc1)n1nc(nc1c1cccc(c1)n1cnnc1)C1CC1
• InChI: InChI=1S/C19H16N6/c1-2-6-16(7-3-1)25-19(22-18(23-25)14-9-10-14)15-5-4-8-17(11-15)24-12-20-21-13-24/h1-8,11-14H,9-10H2
• InChIKey: DYLVPZDUBUKOOP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-cyclopropyl-1-phenyl-5-[3-(4H-1,2,4-triazol-4-yl)phenyl]-1H-1,2,4-triazole
• IUPAC传统名: 3-cyclopropyl-1-phenyl-5-[3-(1,2,4-triazol-4-yl)phenyl]-1,2,4-triazole
• 别名: 3-cyclopropyl-1-phenyl-5-[3-(4H-1,2,4-triazol-4-yl)phenyl]-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): 3.1929436
• LogD (pH = 7.4): 3.1931
• Log P: 3.1931021
• 摩尔折射率: 118.8836 cm^3
• 极化性: 37.741306 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: 3.02
• LOG S: -4.17
• 极化表面积: 61.42 Å^2
• 可自由旋转的化学键: 4