[(2-fluorophenyl)[3-(2-methylpropyl)-1-(pyridin-2-yl)-1H-1,2,4-triazol-5-yl]methyl]dimethylamine

• ChemBase编号: 729258
• 分子式: C20H24FN5
• 平均质量: 353.4364632
• 单一同位素质量: 353.20157401
• SMILES: c1(n(nc(n1)CC(C)C)c1ncccc1)C(c1c(F)cccc1)N(C)C
• Canonical SMILES: CC(Cc1nn(c(n1)C(c1ccccc1F)N(C)C)c1ccccn1)C
• InChI: InChI=1S/C20H24FN5/c1-14(2)13-17-23-20(26(24-17)18-11-7-8-12-22-18)19(25(3)4)15-9-5-6-10-16(15)21/h5-12,14,19H,13H2,1-4H3
• InChIKey: WZOQYYLYPZRMPH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(2-fluorophenyl)[3-(2-methylpropyl)-1-(pyridin-2-yl)-1H-1,2,4-triazol-5-yl]methyl]dimethylamine
• IUPAC传统名: [(2-fluorophenyl)[5-(2-methylpropyl)-2-(pyridin-2-yl)-1,2,4-triazol-3-yl]methyl]dimethylamine
• 别名: 1-(2-fluorophenyl)-1-(3-isobutyl-1-pyridin-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): 4.4491014
• LogD (pH = 7.4): 4.7468796
• Log P: 4.75237
• 摩尔折射率: 102.5953 cm^3
• 极化性: 38.529705 Å^3
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.36
• LOG S: -3.64
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 6