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

• ChemBase编号: 701110
• 分子式: C14H16N4O
• 平均质量: 256.30304
• 单一同位素质量: 256.13241115
• SMILES: c1(nc(nn1C)C)CN1C(=O)CCc2c1cccc2
• Canonical SMILES: O=C1CCc2c(N1Cc1nc(nn1C)C)cccc2
• InChI: InChI=1S/C14H16N4O/c1-10-15-13(17(2)16-10)9-18-12-6-4-3-5-11(12)7-8-14(18)19/h3-6H,7-9H2,1-2H3
• InChIKey: LEXFLPJEQJIOAX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.506238
• LogD (pH = 7.4): 1.5062785
• Log P: 1.506279
• 摩尔折射率: 83.9433 cm^3
• 极化性: 27.205666 Å^3
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.33
• LOG S: -2.21
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 2