2-(4-acetyl-3,5-dimethyl-1H-pyrazol-1-yl)-N-methyl-N-(quinolin-5-ylmethyl)acetamide

• ChemBase编号: 600904
• 分子式: C20H22N4O2
• 平均质量: 350.41428
• 单一同位素质量: 350.17427596
• SMILES: n1(nc(c(c1C)C(=O)C)C)CC(=O)N(Cc1c2c(nccc2)ccc1)C
• Canonical SMILES: O=C(N(Cc1cccc2c1cccn2)C)Cn1nc(c(c1C)C(=O)C)C
• InChI: InChI=1S/C20H22N4O2/c1-13-20(15(3)25)14(2)24(22-13)12-19(26)23(4)11-16-7-5-9-18-17(16)8-6-10-21-18/h5-10H,11-12H2,1-4H3
• InChIKey: RENBQBTYYVBVMS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-acetyl-3,5-dimethyl-1H-pyrazol-1-yl)-N-methyl-N-(quinolin-5-ylmethyl)acetamide
• IUPAC传统名: 2-(4-acetyl-3,5-dimethylpyrazol-1-yl)-N-methyl-N-(quinolin-5-ylmethyl)acetamide
• 别名: 2-(4-acetyl-3,5-dimethyl-1H-pyrazol-1-yl)-N-methyl-N-(quinolin-5-ylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.319859
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.271598
• LogD (pH = 7.4): 1.289966
• Log P: 1.2902055
• 摩尔折射率: 111.3395 cm^3
• 极化性: 39.181835 Å^3
• 极化表面积: 68.09 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.87
• LOG S: -3.35
• 极化表面积: 68.09 Å^2
• 可自由旋转的化学键: 5