1-[3,5-dimethyl-1-(quinolin-3-yl)-1H-pyrazol-4-yl]ethan-1-one

• ChemBase编号: 539834
• 分子式: C16H15N3O
• 平均质量: 265.3098
• 单一同位素质量: 265.12151212
• SMILES: n1(nc(c(c1C)C(=O)C)C)c1cc2c(nc1)cccc2
• Canonical SMILES: CC(=O)c1c(C)nn(c1C)c1cnc2c(c1)cccc2
• InChI: InChI=1S/C16H15N3O/c1-10-16(12(3)20)11(2)19(18-10)14-8-13-6-4-5-7-15(13)17-9-14/h4-9H,1-3H3
• InChIKey: HNNMARGDYHWPHS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3,5-dimethyl-1-(quinolin-3-yl)-1H-pyrazol-4-yl]ethan-1-one
• IUPAC传统名: 1-[3,5-dimethyl-1-(quinolin-3-yl)pyrazol-4-yl]ethanone
• 别名: 1-(3,5-dimethyl-1-quinolin-3-yl-1H-pyrazol-4-yl)ethanone

理论计算性质

JChem

• Acid pKa: 15.280581
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.0904946
• LogD (pH = 7.4): 2.1051083
• Log P: 2.105298
• 摩尔折射率: 78.485 cm^3
• 极化性: 31.32838 Å^3
• 极化表面积: 47.78 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: 3.0
• LOG S: -3.7
• 极化表面积: 47.78 Å^2
• 可自由旋转的化学键: 2