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

• ChemBase编号: 581008
• 分子式: C16H16N4O
• 平均质量: 280.32444
• 单一同位素质量: 280.13241115
• SMILES: n1(c(=O)cc(c2c1cccc2)C)Cc1nc(n[nH]1)C1CC1
• Canonical SMILES: Cc1cc(=O)n(c2c1cccc2)Cc1[nH]nc(n1)C1CC1
• InChI: InChI=1S/C16H16N4O/c1-10-8-15(21)20(13-5-3-2-4-12(10)13)9-14-17-16(19-18-14)11-6-7-11/h2-5,8,11H,6-7,9H2,1H3,(H,17,18,19)
• InChIKey: PEGNPTQGXPYAFN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.895607
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.7409885
• LogD (pH = 7.4): 2.626553
• Log P: 2.743065
• 摩尔折射率: 81.5018 cm^3
• 极化性: 30.067022 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.56
• LOG S: -2.58
• 极化表面积: 63.57 Å^2
• 可自由旋转的化学键: 3