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

• ChemBase编号: 531720
• 分子式: C19H20N4O4S
• 平均质量: 400.4515
• 单一同位素质量: 400.12052614
• SMILES: c1(c(=O)c(cn(c1)CCSc1n(c(nn1)C)CC)Oc1ccccc1)C(=O)O
• Canonical SMILES: CCn1c(SCCn2cc(Oc3ccccc3)c(=O)c(c2)C(=O)O)nnc1C
• InChI: InChI=1S/C19H20N4O4S/c1-3-23-13(2)20-21-19(23)28-10-9-22-11-15(18(25)26)17(24)16(12-22)27-14-7-5-4-6-8-14/h4-8,11-12H,3,9-10H2,1-2H3,(H,25,26)
• InChIKey: JEHSPJIKIRRARW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.493405
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.20627399
• LogD (pH = 7.4): -1.1188836
• Log P: 1.9991051
• 摩尔折射率: 108.9941 cm^3
• 极化性: 40.26569 Å^3
• 极化表面积: 97.55 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: 6
• 质子供体: 1
• Log P: 2.16
• LOG S: -3.57
• 极化表面积: 99.24 Å^2
• 可自由旋转的化学键: 8