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

• ChemBase编号: 606186
• 分子式: C12H14N4O2
• 平均质量: 246.26516
• 单一同位素质量: 246.11167571
• SMILES: n1(c(nc(n1)C)c1cc(ncc1)CC)CC(=O)O
• Canonical SMILES: CCc1nccc(c1)c1nc(nn1CC(=O)O)C
• InChI: InChI=1S/C12H14N4O2/c1-3-10-6-9(4-5-13-10)12-14-8(2)15-16(12)7-11(17)18/h4-6H,3,7H2,1-2H3,(H,17,18)
• InChIKey: DKYVCQQMTYHJKO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.5759249
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.44355038
• LogD (pH = 7.4): -1.958149
• Log P: 0.404047
• 摩尔折射率: 87.0076 cm^3
• 极化性: 25.209726 Å^3
• 极化表面积: 80.9 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: 5
• 质子供体: 1
• Log P: 1.2
• LOG S: -1.63
• 极化表面积: 80.9 Å^2
• 可自由旋转的化学键: 4