5-[(benzyloxy)methyl]-3-cyclopropyl-1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazole

• ChemBase编号: 762522
• 分子式: C15H16F3N3O
• 平均质量: 311.3022496
• 单一同位素质量: 311.12454681
• SMILES: n1c(nn(c1COCc1ccccc1)CC(F)(F)F)C1CC1
• Canonical SMILES: FC(Cn1nc(nc1COCc1ccccc1)C1CC1)(F)F
• InChI: InChI=1S/C15H16F3N3O/c16-15(17,18)10-21-13(19-14(20-21)12-6-7-12)9-22-8-11-4-2-1-3-5-11/h1-5,12H,6-10H2
• InChIKey: KEWMQJJQOONBCS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(benzyloxy)methyl]-3-cyclopropyl-1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazole
• IUPAC传统名: 5-[(benzyloxy)methyl]-3-cyclopropyl-1-(2,2,2-trifluoroethyl)-1,2,4-triazole
• 别名: 5-[(benzyloxy)methyl]-3-cyclopropyl-1-(2,2,2-trifluoroethyl)-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): 3.551826
• LogD (pH = 7.4): 3.551838
• Log P: 3.551838
• 摩尔折射率: 87.1159 cm^3
• 极化性: 27.849154 Å^3
• 极化表面积: 39.94 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.97
• LOG S: -4.01
• 极化表面积: 39.94 Å^2
• 可自由旋转的化学键: 7