2-{[4-(5-chloro-3-ethyl-1-methyl-1H-pyrazol-4-yl)-2-oxo-1,2,3,4-tetrahydroquinolin-7-yl]oxy}acetic acid

• ChemBase编号: 338303
• 分子式: C17H18ClN3O4
• 平均质量: 363.79552
• 单一同位素质量: 363.09858375
• SMILES: c1(c(n(nc1CC)C)Cl)C1c2c(NC(=O)C1)cc(OCC(=O)O)cc2
• Canonical SMILES: CCc1nn(c(c1C1CC(=O)Nc2c1ccc(c2)OCC(=O)O)Cl)C
• InChI: InChI=1S/C17H18ClN3O4/c1-3-12-16(17(18)21(2)20-12)11-7-14(22)19-13-6-9(4-5-10(11)13)25-8-15(23)24/h4-6,11H,3,7-8H2,1-2H3,(H,19,22)(H,23,24)
• InChIKey: HTVSNWLVQCJVRW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[4-(5-chloro-3-ethyl-1-methyl-1H-pyrazol-4-yl)-2-oxo-1,2,3,4-tetrahydroquinolin-7-yl]oxy}acetic acid
• IUPAC传统名: {[4-(5-chloro-3-ethyl-1-methylpyrazol-4-yl)-2-oxo-3,4-dihydro-1H-quinolin-7-yl]oxy}acetic acid
• 别名: {[4-(5-chloro-3-ethyl-1-methyl-1H-pyrazol-4-yl)-2-oxo-1,2,3,4-tetrahydroquinolin-7-yl]oxy}acetic acid

理论计算性质

JChem

• Acid pKa: 3.181739
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.5494087
• LogD (pH = 7.4): -1.6271777
• Log P: 1.4882559
• 摩尔折射率: 104.305 cm^3
• 极化性: 34.97443 Å^3
• 极化表面积: 93.45 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.78
• LOG S: -3.37
• 极化表面积: 93.45 Å^2
• 可自由旋转的化学键: 5