6-methoxy-3-[1-phenyl-3-(propan-2-yl)-1H-1,2,4-triazol-5-yl]-1,4-dihydroquinolin-4-one

• ChemBase编号: 754223
• 分子式: C21H20N4O2
• 平均质量: 360.4091
• 单一同位素质量: 360.1586259
• SMILES: c1(c2c(=O)c3c([nH]c2)ccc(c3)OC)nc(nn1c1ccccc1)C(C)C
• Canonical SMILES: COc1ccc2c(c1)c(=O)c(c[nH]2)c1nc(nn1c1ccccc1)C(C)C
• InChI: InChI=1S/C21H20N4O2/c1-13(2)20-23-21(25(24-20)14-7-5-4-6-8-14)17-12-22-18-10-9-15(27-3)11-16(18)19(17)26/h4-13H,1-3H3,(H,22,26)
• InChIKey: SQDXPMTZEIEQBZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methoxy-3-[1-phenyl-3-(propan-2-yl)-1H-1,2,4-triazol-5-yl]-1,4-dihydroquinolin-4-one
• IUPAC传统名: 3-(5-isopropyl-2-phenyl-1,2,4-triazol-3-yl)-6-methoxy-1H-quinolin-4-one
• 别名: 3-(3-isopropyl-1-phenyl-1H-1,2,4-triazol-5-yl)-6-methoxyquinolin-4(1H)-one

理论计算性质

JChem

• Acid pKa: 8.706285
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 5.1037354
• LogD (pH = 7.4): 5.0838
• Log P: 5.1039968
• 摩尔折射率: 106.7728 cm^3
• 极化性: 39.89359 Å^3
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.88
• LOG S: -4.29
• 极化表面积: 72.8 Å^2
• 可自由旋转的化学键: 4