3-cyclopropyl-5-(2-methoxyethyl)-1-[4-(trifluoromethyl)phenyl]-1H-1,2,4-triazole

• ChemBase编号: 625358
• 分子式: C15H16F3N3O
• 平均质量: 311.3022496
• 单一同位素质量: 311.12454681
• SMILES: n1n(c(nc1C1CC1)CCOC)c1ccc(C(F)(F)F)cc1
• Canonical SMILES: COCCc1nc(nn1c1ccc(cc1)C(F)(F)F)C1CC1
• InChI: InChI=1S/C15H16F3N3O/c1-22-9-8-13-19-14(10-2-3-10)20-21(13)12-6-4-11(5-7-12)15(16,17)18/h4-7,10H,2-3,8-9H2,1H3
• InChIKey: CTVCJVIOMJNKRT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-cyclopropyl-5-(2-methoxyethyl)-1-[4-(trifluoromethyl)phenyl]-1H-1,2,4-triazole
• IUPAC传统名: 3-cyclopropyl-5-(2-methoxyethyl)-1-[4-(trifluoromethyl)phenyl]-1,2,4-triazole
• 别名: 3-cyclopropyl-5-(2-methoxyethyl)-1-[4-(trifluoromethyl)phenyl]-1H-1,2,4-triazole

理论计算性质

JChem

• Log P: 3.5994668
• 摩尔折射率: 77.1846 cm^3
• 极化性: 28.458498 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
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.599345
• LogD (pH = 7.4): 3.5994651

Provided by Chembridge

• Log P: 2.86
• LOG S: -3.92
• 极化表面积: 39.94 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 3
• 质子供体: 0