3-(1-phenylcyclopropyl)-5-[1-(1H-1,2,4-triazol-1-yl)propan-2-yl]-1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazole

• ChemBase编号: 375361
• 分子式: C18H19F3N6
• 平均质量: 376.3788696
• 单一同位素质量: 376.1623293
• SMILES: n1c(nn(c1C(Cn1ncnc1)C)CC(F)(F)F)C1(CC1)c1ccccc1
• Canonical SMILES: CC(c1nc(nn1CC(F)(F)F)C1(CC1)c1ccccc1)Cn1cncn1
• InChI: InChI=1S/C18H19F3N6/c1-13(9-26-12-22-11-23-26)15-24-16(25-27(15)10-18(19,20)21)17(7-8-17)14-5-3-2-4-6-14/h2-6,11-13H,7-10H2,1H3
• InChIKey: SYCSWHQSNCEEHN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-phenylcyclopropyl)-5-[1-(1H-1,2,4-triazol-1-yl)propan-2-yl]-1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazole
• IUPAC传统名: 3-(1-phenylcyclopropyl)-5-[1-(1,2,4-triazol-1-yl)propan-2-yl]-1-(2,2,2-trifluoroethyl)-1,2,4-triazole
• 别名: 5-[1-methyl-2-(1H-1,2,4-triazol-1-yl)ethyl]-3-(1-phenylcyclopropyl)-1-(2,2,2-trifluoroethyl)-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): 3.8007586
• LogD (pH = 7.4): 3.8011322
• Log P: 3.801137
• 摩尔折射率: 127.9906 cm^3
• 极化性: 34.355446 Å^3
• 极化表面积: 61.42 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: 4
• 质子供体: 0
• Log P: 2.51
• LOG S: -4.09
• 极化表面积: 61.42 Å^2
• 可自由旋转的化学键: 7