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

• ChemBase编号: 728272
• 分子式: C16H14F3N5
• 平均质量: 333.3110696
• 单一同位素质量: 333.12013013
• SMILES: n1(c(nc(n1)C1CC1)Cc1nc[nH]c1)c1c(C(F)(F)F)cccc1
• Canonical SMILES: FC(c1ccccc1n1nc(nc1Cc1c[nH]cn1)C1CC1)(F)F
• InChI: InChI=1S/C16H14F3N5/c17-16(18,19)12-3-1-2-4-13(12)24-14(7-11-8-20-9-21-11)22-15(23-24)10-5-6-10/h1-4,8-10H,5-7H2,(H,20,21)
• InChIKey: VOHQLQADTQPNIG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.585382
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.7949457
• LogD (pH = 7.4): 3.596505
• Log P: 3.6456974
• 摩尔折射率: 83.3365 cm^3
• 极化性: 30.487371 Å^3
• 极化表面积: 59.39 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: 3
• 质子供体: 1
• Log P: 2.99
• LOG S: -4.19
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 4