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

• ChemBase编号: 344098
• 分子式: C15H16N4O
• 平均质量: 268.31374
• 单一同位素质量: 268.13241115
• SMILES: n1(c(cc(=O)c2c1cccc2)C)Cc1n(cnn1)CC
• Canonical SMILES: CCn1cnnc1Cn1c(C)cc(=O)c2c1cccc2
• InChI: InChI=1S/C15H16N4O/c1-3-18-10-16-17-15(18)9-19-11(2)8-14(20)12-6-4-5-7-13(12)19/h4-8,10H,3,9H2,1-2H3
• InChIKey: HXLNIMVVKUKDJL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.040386
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.2869848
• LogD (pH = 7.4): 1.287135
• Log P: 1.2871369
• 摩尔折射率: 81.8285 cm^3
• 极化性: 28.88287 Å^3
• 极化表面积: 51.02 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: 0
• Log P: 1.67
• LOG S: -2.58
• 极化表面积: 52.71 Å^2
• 可自由旋转的化学键: 3