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

• ChemBase编号: 469563
• 分子式: C14H14N4O
• 平均质量: 254.28716
• 单一同位素质量: 254.11676109
• SMILES: n1(c(cc(=O)c2c1cccc2)C)Cc1ncnn1C
• Canonical SMILES: Cn1ncnc1Cn1c(C)cc(=O)c2c1cccc2
• InChI: InChI=1S/C14H14N4O/c1-10-7-13(19)11-5-3-4-6-12(11)18(10)8-14-15-9-16-17(14)2/h3-7,9H,8H2,1-2H3
• InChIKey: UTAZTKHXSQJXHO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.040487
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.5260543
• LogD (pH = 7.4): 1.5269042
• Log P: 1.5269151
• 摩尔折射率: 87.0897 cm^3
• 极化性: 27.034557 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: 1.14
• LOG S: -2.03
• 极化表面积: 52.71 Å^2
• 可自由旋转的化学键: 2