2-(dimethylamino)-N-[(5-methyl-1H-pyrazol-3-yl)methyl]-2-(3-methylphenyl)acetamide

• ChemBase编号: 555523
• 分子式: C16H22N4O
• 平均质量: 286.37208
• 单一同位素质量: 286.17936134
• SMILES: n1[nH]c(cc1CNC(=O)C(c1cc(ccc1)C)N(C)C)C
• Canonical SMILES: Cc1cccc(c1)C(C(=O)NCc1n[nH]c(c1)C)N(C)C
• InChI: InChI=1S/C16H22N4O/c1-11-6-5-7-13(8-11)15(20(3)4)16(21)17-10-14-9-12(2)18-19-14/h5-9,15H,10H2,1-4H3,(H,17,21)(H,18,19)
• InChIKey: RCBNVDDXSIQPJH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-N-[(5-methyl-1H-pyrazol-3-yl)methyl]-2-(3-methylphenyl)acetamide
• IUPAC传统名: 2-(dimethylamino)-N-[(5-methyl-1H-pyrazol-3-yl)methyl]-2-(3-methylphenyl)acetamide
• 别名: 2-(dimethylamino)-2-(3-methylphenyl)-N-[(5-methyl-1H-pyrazol-3-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.576336
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.011867536
• LogD (pH = 7.4): 1.5630666
• Log P: 1.8444273
• 摩尔折射率: 85.1182 cm^3
• 极化性: 32.19293 Å^3
• 极化表面积: 61.02 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: 3
• 质子供体: 2
• Log P: 2.04
• LOG S: -3.03
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 5