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

• ChemBase编号: 432373
• 分子式: C14H13F2N5
• 平均质量: 289.2833264
• 单一同位素质量: 289.11390188
• SMILES: n1(c(nc(n1)C)CCc1c[nH]nc1)c1cc(c(cc1)F)F
• Canonical SMILES: Cc1nn(c(n1)CCc1c[nH]nc1)c1ccc(c(c1)F)F
• InChI: InChI=1S/C14H13F2N5/c1-9-19-14(5-2-10-7-17-18-8-10)21(20-9)11-3-4-12(15)13(16)6-11/h3-4,6-8H,2,5H2,1H3,(H,17,18)
• InChIKey: CINQQYCBMKUXTI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.522437
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.871711
• LogD (pH = 7.4): 2.8721673
• Log P: 2.872173
• 摩尔折射率: 76.102 cm^3
• 极化性: 27.606083 Å^3
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.14
• LOG S: -3.14
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 4