[(2-fluorophenyl)[1-(6-methylpyridin-2-yl)-3-(propan-2-yl)-1H-1,2,4-triazol-5-yl]methyl]dimethylamine

• ChemBase编号: 684664
• 分子式: C20H24FN5
• 平均质量: 353.4364632
• 单一同位素质量: 353.20157401
• SMILES: c1(n(nc(n1)C(C)C)c1nc(ccc1)C)C(c1c(F)cccc1)N(C)C
• Canonical SMILES: Cc1cccc(n1)n1nc(nc1C(c1ccccc1F)N(C)C)C(C)C
• InChI: InChI=1S/C20H24FN5/c1-13(2)19-23-20(26(24-19)17-12-8-9-14(3)22-17)18(25(4)5)15-10-6-7-11-16(15)21/h6-13,18H,1-5H3
• InChIKey: YEFXDRYPSBAASG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(2-fluorophenyl)[1-(6-methylpyridin-2-yl)-3-(propan-2-yl)-1H-1,2,4-triazol-5-yl]methyl]dimethylamine
• IUPAC传统名: [(2-fluorophenyl)[5-isopropyl-2-(6-methylpyridin-2-yl)-1,2,4-triazol-3-yl]methyl]dimethylamine
• 别名: 1-(2-fluorophenyl)-1-[3-isopropyl-1-(6-methylpyridin-2-yl)-1H-1,2,4-triazol-5-yl]-N,N-dimethylmethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.459676
• LogD (pH = 7.4): 4.756133
• Log P: 4.7615895
• 摩尔折射率: 102.6117 cm^3
• 极化性: 38.45291 Å^3
• 极化表面积: 46.84 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: 4
• 质子供体: 0
• Log P: 3.83
• LOG S: -4.04
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 5