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

• ChemBase编号: 825027
• 分子式: C12H11F2N3O3
• 平均质量: 283.2308464
• 单一同位素质量: 283.07684767
• SMILES: c1(n(nc(n1)C)CC(=O)O)c1c(c(ccc1OC)F)F
• Canonical SMILES: COc1ccc(c(c1c1nc(nn1CC(=O)O)C)F)F
• InChI: InChI=1S/C12H11F2N3O3/c1-6-15-12(17(16-6)5-9(18)19)10-8(20-2)4-3-7(13)11(10)14/h3-4H,5H2,1-2H3,(H,18,19)
• InChIKey: LSMHCHQYSAQGEX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.4110184
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.22011253
• LogD (pH = 7.4): -1.5844686
• Log P: 1.8610531
• 摩尔折射率: 86.8421 cm^3
• 极化性: 24.587517 Å^3
• 极化表面积: 77.24 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: 5
• 质子供体: 1
• Log P: 1.12
• LOG S: -1.83
• 极化表面积: 77.24 Å^2
• 可自由旋转的化学键: 4