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

• ChemBase编号: 463092
• 分子式: C15H15F2N5
• 平均质量: 303.3099064
• 单一同位素质量: 303.12955195
• SMILES: n1(c(nc(n1)C)Cc1c([nH]nc1C)C)c1c(cc(cc1)F)F
• Canonical SMILES: Fc1ccc(c(c1)F)n1nc(nc1Cc1c(C)n[nH]c1C)C
• InChI: InChI=1S/C15H15F2N5/c1-8-12(9(2)20-19-8)7-15-18-10(3)21-22(15)14-5-4-11(16)6-13(14)17/h4-6H,7H2,1-3H3,(H,19,20)
• InChIKey: GACDUGFHSUDRHN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.452933
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.805842
• LogD (pH = 7.4): 2.8091445
• Log P: 2.8091867
• 摩尔折射率: 81.2422 cm^3
• 极化性: 29.361277 Å^3
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.77
• LOG S: -3.78
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 3