2-[5-(1-ethyl-6-methyl-2-oxo-1,2-dihydropyridin-3-yl)-3-(phenoxymethyl)-1H-1,2,4-triazol-1-yl]acetic acid

• ChemBase编号: 733977
• 分子式: C19H20N4O4
• 平均质量: 368.3865
• 单一同位素质量: 368.14845514
• SMILES: c1(c2n(nc(n2)COc2ccccc2)CC(=O)O)c(=O)n(c(cc1)C)CC
• Canonical SMILES: CCn1c(C)ccc(c1=O)c1nc(nn1CC(=O)O)COc1ccccc1
• InChI: InChI=1S/C19H20N4O4/c1-3-22-13(2)9-10-15(19(22)26)18-20-16(21-23(18)11-17(24)25)12-27-14-7-5-4-6-8-14/h4-10H,3,11-12H2,1-2H3,(H,24,25)
• InChIKey: SOJWJJNFEMOCPA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[5-(1-ethyl-6-methyl-2-oxo-1,2-dihydropyridin-3-yl)-3-(phenoxymethyl)-1H-1,2,4-triazol-1-yl]acetic acid
• IUPAC传统名: [5-(1-ethyl-6-methyl-2-oxopyridin-3-yl)-3-(phenoxymethyl)-1,2,4-triazol-1-yl]acetic acid
• 别名: [5-(1-ethyl-6-methyl-2-oxo-1,2-dihydropyridin-3-yl)-3-(phenoxymethyl)-1H-1,2,4-triazol-1-yl]acetic acid

理论计算性质

JChem

• Acid pKa: 3.5151784
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.37397584
• LogD (pH = 7.4): -1.0598714
• Log P: 2.352651
• 摩尔折射率: 112.1876 cm^3
• 极化性: 37.405163 Å^3
• 极化表面积: 97.55 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.06
• LOG S: -3.65
• 极化表面积: 99.24 Å^2
• 可自由旋转的化学键: 7