2-[3-cyclopentyl-5-(6-methoxy-2-oxo-1,2,3,4-tetrahydroquinolin-4-yl)-1H-1,2,4-triazol-1-yl]acetic acid

• ChemBase编号: 327215
• 分子式: C19H22N4O4
• 平均质量: 370.40238
• 单一同位素质量: 370.1641052
• SMILES: c1(nc(nn1CC(=O)O)C1CCCC1)C1c2c(NC(=O)C1)ccc(c2)OC
• Canonical SMILES: COc1ccc2c(c1)C(CC(=O)N2)c1nc(nn1CC(=O)O)C1CCCC1
• InChI: InChI=1S/C19H22N4O4/c1-27-12-6-7-15-13(8-12)14(9-16(24)20-15)19-21-18(11-4-2-3-5-11)22-23(19)10-17(25)26/h6-8,11,14H,2-5,9-10H2,1H3,(H,20,24)(H,25,26)
• InChIKey: WQSDKXKDRIGYRG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-cyclopentyl-5-(6-methoxy-2-oxo-1,2,3,4-tetrahydroquinolin-4-yl)-1H-1,2,4-triazol-1-yl]acetic acid
• IUPAC传统名: [3-cyclopentyl-5-(6-methoxy-2-oxo-3,4-dihydro-1H-quinolin-4-yl)-1,2,4-triazol-1-yl]acetic acid
• 别名: [3-cyclopentyl-5-(6-methoxy-2-oxo-1,2,3,4-tetrahydroquinolin-4-yl)-1H-1,2,4-triazol-1-yl]acetic acid

理论计算性质

JChem

• Acid pKa: 3.428693
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.22239217
• LogD (pH = 7.4): -1.1511772
• Log P: 2.2903962
• 摩尔折射率: 110.1317 cm^3
• 极化性: 37.021454 Å^3
• 极化表面积: 106.34 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: 6
• 质子供体: 2
• Log P: 1.55
• LOG S: -3.22
• 极化表面积: 106.34 Å^2
• 可自由旋转的化学键: 5