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

• ChemBase编号: 431166
• 分子式: C14H12ClF2N5
• 平均质量: 323.7283864
• 单一同位素质量: 323.07492953
• SMILES: c1(c2nn(c(c2Cl)C)C)n(nc(n1)C)c1c(cc(cc1)F)F
• Canonical SMILES: Fc1ccc(c(c1)F)n1nc(nc1c1nn(c(c1Cl)C)C)C
• InChI: InChI=1S/C14H12ClF2N5/c1-7-12(15)13(20-21(7)3)14-18-8(2)19-22(14)11-5-4-9(16)6-10(11)17/h4-6H,1-3H3
• InChIKey: VVHOTSAOVMUOIM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.6325648
• LogD (pH = 7.4): 3.6325693
• Log P: 3.6325693
• 摩尔折射率: 102.2385 cm^3
• 极化性: 30.23906 Å^3
• 极化表面积: 48.53 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.9
• LOG S: -4.04
• 极化表面积: 48.53 Å^2
• 可自由旋转的化学键: 2