5-[1-(4-fluorophenyl)-3,5-dimethyl-1H-pyrazol-4-yl]-3-methyl-1H-1,2,4-triazole

• ChemBase编号: 674986
• 分子式: C14H14FN5
• 平均质量: 271.2928632
• 单一同位素质量: 271.12332369
• SMILES: c1(c2nc(n[nH]2)C)c(n(nc1C)c1ccc(cc1)F)C
• Canonical SMILES: Fc1ccc(cc1)n1nc(c(c1C)c1[nH]nc(n1)C)C
• InChI: InChI=1S/C14H14FN5/c1-8-13(14-16-10(3)17-18-14)9(2)20(19-8)12-6-4-11(15)5-7-12/h4-7H,1-3H3,(H,16,17,18)
• InChIKey: UVPLRLYHTGPGCN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[1-(4-fluorophenyl)-3,5-dimethyl-1H-pyrazol-4-yl]-3-methyl-1H-1,2,4-triazole
• IUPAC传统名: 3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]-5-methyl-2H-1,2,4-triazole
• 别名: 5-[1-(4-fluorophenyl)-3,5-dimethyl-1H-pyrazol-4-yl]-3-methyl-1H-1,2,4-triazole

理论计算性质

Provided by Chembridge

• Log P: 2.5
• LOG S: -3.32
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 2
• 质子受体: 3
• 质子供体: 1

JChem

• 摩尔折射率: 86.9648 cm^3
• 极化性: 28.546366 Å^3
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• Acid pKa: 7.7403917
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.6966734
• LogD (pH = 7.4): 2.541612
• Log P: 2.6994383