4-[5-(2,3-difluoro-6-methoxyphenyl)-3-methyl-1H-1,2,4-triazol-1-yl]-2-methylpyridine

• ChemBase编号: 694534
• 分子式: C16H14F2N4O
• 平均质量: 316.3053664
• 单一同位素质量: 316.11356753
• SMILES: c1(n(nc(n1)C)c1cc(ncc1)C)c1c(c(ccc1OC)F)F
• Canonical SMILES: COc1ccc(c(c1c1nc(nn1c1ccnc(c1)C)C)F)F
• InChI: InChI=1S/C16H14F2N4O/c1-9-8-11(6-7-19-9)22-16(20-10(2)21-22)14-13(23-3)5-4-12(17)15(14)18/h4-8H,1-3H3
• InChIKey: RFSKTFDWRLKLKU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[5-(2,3-difluoro-6-methoxyphenyl)-3-methyl-1H-1,2,4-triazol-1-yl]-2-methylpyridine
• IUPAC传统名: 4-[5-(2,3-difluoro-6-methoxyphenyl)-3-methyl-1,2,4-triazol-1-yl]-2-methylpyridine
• 别名: 4-[5-(2,3-difluoro-6-methoxyphenyl)-3-methyl-1H-1,2,4-triazol-1-yl]-2-methylpyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.4703971
• LogD (pH = 7.4): 2.30313
• Log P: 2.9528928
• 摩尔折射率: 92.6504 cm^3
• 极化性: 31.294643 Å^3
• 极化表面积: 52.83 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: 4
• 质子供体: 0
• Log P: 2.64
• LOG S: -3.76
• 极化表面积: 52.83 Å^2
• 可自由旋转的化学键: 3