1-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-3-methyl-1,2-dihydroquinoxalin-2-one

• ChemBase编号: 662747
• 分子式: C15H16N4O
• 平均质量: 268.31374
• 单一同位素质量: 268.13241115
• SMILES: n1(c(=O)c(nc2c1cccc2)C)Cc1c(nn(c1)C)C
• Canonical SMILES: Cn1cc(c(n1)C)Cn1c(=O)c(C)nc2c1cccc2
• InChI: InChI=1S/C15H16N4O/c1-10-12(8-18(3)17-10)9-19-14-7-5-4-6-13(14)16-11(2)15(19)20/h4-8H,9H2,1-3H3
• InChIKey: KTVNCSHSBGPVIF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-3-methyl-1,2-dihydroquinoxalin-2-one
• IUPAC传统名: 1-[(1,3-dimethylpyrazol-4-yl)methyl]-3-methylquinoxalin-2-one
• 别名: 1-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-3-methylquinoxalin-2(1H)-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.3760067
• LogD (pH = 7.4): 1.3767157
• Log P: 1.3767247
• 摩尔折射率: 90.178 cm^3
• 极化性: 28.789429 Å^3
• 极化表面积: 50.49 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: 0.66
• LOG S: -1.72
• 极化表面积: 52.71 Å^2
• 可自由旋转的化学键: 2