1-{[4-(2-methoxyethyl)-4H-1,2,4-triazol-3-yl]methyl}-4-oxo-5-phenoxy-1,4-dihydropyridine-3-carboxylic acid

• ChemBase编号: 848819
• 分子式: C18H18N4O5
• 平均质量: 370.35932
• 单一同位素质量: 370.1277197
• SMILES: c1(c(=O)c(cn(c1)Cc1n(cnn1)CCOC)Oc1ccccc1)C(=O)O
• Canonical SMILES: COCCn1cnnc1Cn1cc(Oc2ccccc2)c(=O)c(c1)C(=O)O
• InChI: InChI=1S/C18H18N4O5/c1-26-8-7-22-12-19-20-16(22)11-21-9-14(18(24)25)17(23)15(10-21)27-13-5-3-2-4-6-13/h2-6,9-10,12H,7-8,11H2,1H3,(H,24,25)
• InChIKey: ISXDNMUPYFQHCL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[4-(2-methoxyethyl)-4H-1,2,4-triazol-3-yl]methyl}-4-oxo-5-phenoxy-1,4-dihydropyridine-3-carboxylic acid
• IUPAC传统名: 1-{[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methyl}-4-oxo-5-phenoxypyridine-3-carboxylic acid
• 别名: 1-{[4-(2-methoxyethyl)-4H-1,2,4-triazol-3-yl]methyl}-4-oxo-5-phenoxy-1,4-dihydropyridine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.5497823
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): -1.2613846
• LogD (pH = 7.4): -2.6680534
• Log P: 0.54805434
• 摩尔折射率: 98.2635 cm^3
• 极化性: 36.16402 Å^3
• 极化表面积: 106.78 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 0.97
• LOG S: -2.33
• 极化表面积: 108.47 Å^2
• 可自由旋转的化学键: 8