1-{4-[3-cyclopropyl-1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-5-yl]phenyl}-4-methylpiperazine

• ChemBase编号: 646698
• 分子式: C18H22F3N5
• 平均质量: 365.3959896
• 单一同位素质量: 365.18273039
• SMILES: n1c(n(nc1C1CC1)CC(F)(F)F)c1ccc(N2CCN(CC2)C)cc1
• Canonical SMILES: CN1CCN(CC1)c1ccc(cc1)c1nc(nn1CC(F)(F)F)C1CC1
• InChI: InChI=1S/C18H22F3N5/c1-24-8-10-25(11-9-24)15-6-4-14(5-7-15)17-22-16(13-2-3-13)23-26(17)12-18(19,20)21/h4-7,13H,2-3,8-12H2,1H3
• InChIKey: AVTDQXDSXDQSHF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[3-cyclopropyl-1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-5-yl]phenyl}-4-methylpiperazine
• IUPAC传统名: 1-{4-[5-cyclopropyl-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]phenyl}-4-methylpiperazine
• 别名: 1-{4-[3-cyclopropyl-1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-5-yl]phenyl}-4-methylpiperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.6435916
• LogD (pH = 7.4): 3.3817182
• Log P: 3.9286525
• 摩尔折射率: 117.1895 cm^3
• 极化性: 35.170498 Å^3
• 极化表面积: 37.19 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: 0
• Log P: 3.0
• LOG S: -3.42
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 5