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

• ChemBase编号: 817514
• 分子式: C17H16N4O5
• 平均质量: 356.33274
• 单一同位素质量: 356.11206963
• SMILES: c1(n(nc(n1)COc1ccccc1)CC(=O)O)c1cc(=O)c(c[nH]1)OC
• Canonical SMILES: COc1c[nH]c(cc1=O)c1nc(nn1CC(=O)O)COc1ccccc1
• InChI: InChI=1S/C17H16N4O5/c1-25-14-8-18-12(7-13(14)22)17-19-15(20-21(17)9-16(23)24)10-26-11-5-3-2-4-6-11/h2-8H,9-10H2,1H3,(H,18,22)(H,23,24)
• InChIKey: ALGMKTXYKMQXQN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.1782062
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): -1.4848417
• LogD (pH = 7.4): -2.6842155
• Log P: 0.81628555
• 摩尔折射率: 104.2439 cm^3
• 极化性: 34.475506 Å^3
• 极化表面积: 115.57 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: 7
• 质子供体: 2
• Log P: 0.18
• LOG S: -4.02
• 极化表面积: 119.33 Å^2
• 可自由旋转的化学键: 7