1-{[1-(2-hydroxybutyl)-3-methyl-1H-1,2,4-triazol-5-yl]methyl}-2-methyl-1,4-dihydroquinolin-4-one

• ChemBase编号: 564812
• 分子式: C18H22N4O2
• 平均质量: 326.39288
• 单一同位素质量: 326.17427596
• SMILES: c1(n(nc(n1)C)CC(O)CC)Cn1c(cc(=O)c2c1cccc2)C
• Canonical SMILES: CCC(Cn1nc(nc1Cn1c(C)cc(=O)c2c1cccc2)C)O
• InChI: InChI=1S/C18H22N4O2/c1-4-14(23)10-22-18(19-13(3)20-22)11-21-12(2)9-17(24)15-7-5-6-8-16(15)21/h5-9,14,23H,4,10-11H2,1-3H3
• InChIKey: UWFXKJJAOKDKSF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[1-(2-hydroxybutyl)-3-methyl-1H-1,2,4-triazol-5-yl]methyl}-2-methyl-1,4-dihydroquinolin-4-one
• IUPAC传统名: 1-{[2-(2-hydroxybutyl)-5-methyl-1,2,4-triazol-3-yl]methyl}-2-methylquinolin-4-one
• 别名: 1-{[1-(2-hydroxybutyl)-3-methyl-1H-1,2,4-triazol-5-yl]methyl}-2-methylquinolin-4(1H)-one

理论计算性质

JChem

• Acid pKa: 14.7249775
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.2275825
• LogD (pH = 7.4): 2.2282088
• Log P: 2.228217
• 摩尔折射率: 106.9492 cm^3
• 极化性: 34.944504 Å^3
• 极化表面积: 71.25 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: 4
• 质子供体: 1
• Log P: 1.64
• LOG S: -2.98
• 极化表面积: 72.94 Å^2
• 可自由旋转的化学键: 5