2-{3-[2-(methylsulfanyl)ethyl]-5-(4-oxo-1,4-dihydroquinolin-2-yl)-1H-1,2,4-triazol-1-yl}acetic acid

• ChemBase编号: 415059
• 分子式: C16H16N4O3S
• 平均质量: 344.38824
• 单一同位素质量: 344.09431139
• SMILES: c1(n(nc(n1)CCSC)CC(=O)O)c1[nH]c2c(c(=O)c1)cccc2
• Canonical SMILES: CSCCc1nn(c(n1)c1cc(=O)c2c([nH]1)cccc2)CC(=O)O
• InChI: InChI=1S/C16H16N4O3S/c1-24-7-6-14-18-16(20(19-14)9-15(22)23)12-8-13(21)10-4-2-3-5-11(10)17-12/h2-5,8H,6-7,9H2,1H3,(H,17,21)(H,22,23)
• InChIKey: PKTQVXBNWNKZDE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3-[2-(methylsulfanyl)ethyl]-5-(4-oxo-1,4-dihydroquinolin-2-yl)-1H-1,2,4-triazol-1-yl}acetic acid
• IUPAC传统名: {3-[2-(methylsulfanyl)ethyl]-5-(4-oxo-1H-quinolin-2-yl)-1,2,4-triazol-1-yl}acetic acid
• 别名: [3-[2-(methylthio)ethyl]-5-(4-oxo-1,4-dihydroquinolin-2-yl)-1H-1,2,4-triazol-1-yl]acetic acid

理论计算性质

Provided by Chembridge

• 极化表面积: 100.87 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 2
• Log P: 2.91
• LOG S: -3.8

JChem

• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 3.491953
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.15098104
• LogD (pH = 7.4): -1.2784321
• Log P: 2.1525464
• 摩尔折射率: 106.0467 cm^3
• 极化性: 34.414856 Å^3
• 极化表面积: 97.11 Å^2