3-cyclopropyl-1-(2-methoxyphenyl)-5-(3,3,3-trifluoropropyl)-1H-1,2,4-triazole

• ChemBase编号: 768433
• 分子式: C15H16F3N3O
• 平均质量: 311.3022496
• 单一同位素质量: 311.12454681
• SMILES: n1(nc(nc1CCC(F)(F)F)C1CC1)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1n1nc(nc1CCC(F)(F)F)C1CC1
• InChI: InChI=1S/C15H16F3N3O/c1-22-12-5-3-2-4-11(12)21-13(8-9-15(16,17)18)19-14(20-21)10-6-7-10/h2-5,10H,6-9H2,1H3
• InChIKey: ZTTOIDVFLQDWFK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-cyclopropyl-1-(2-methoxyphenyl)-5-(3,3,3-trifluoropropyl)-1H-1,2,4-triazole
• IUPAC传统名: 3-cyclopropyl-1-(2-methoxyphenyl)-5-(3,3,3-trifluoropropyl)-1,2,4-triazole
• 别名: 3-cyclopropyl-1-(2-methoxyphenyl)-5-(3,3,3-trifluoropropyl)-1H-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): 3.7290604
• LogD (pH = 7.4): 3.72922
• Log P: 3.729222
• 摩尔折射率: 76.5325 cm^3
• 极化性: 28.46332 Å^3
• 极化表面积: 39.94 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.91
• LOG S: -3.96
• 极化表面积: 39.94 Å^2
• 可自由旋转的化学键: 6