N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-2-(2,5-dimethylphenyl)acetamide

• ChemBase编号: 697153
• 分子式: C16H21N3O
• 平均质量: 271.35744
• 单一同位素质量: 271.16846231
• SMILES: c1(c([nH]nc1C)C)CNC(=O)Cc1c(ccc(c1)C)C
• Canonical SMILES: O=C(Cc1cc(C)ccc1C)NCc1c(C)n[nH]c1C
• InChI: InChI=1S/C16H21N3O/c1-10-5-6-11(2)14(7-10)8-16(20)17-9-15-12(3)18-19-13(15)4/h5-7H,8-9H2,1-4H3,(H,17,20)(H,18,19)
• InChIKey: CTZYSGXCPMLUEE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-2-(2,5-dimethylphenyl)acetamide
• IUPAC传统名: N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-2-(2,5-dimethylphenyl)acetamide
• 别名: 2-(2,5-dimethylphenyl)-N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.937753
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.4113314
• LogD (pH = 7.4): 2.4141233
• Log P: 2.4141588
• 摩尔折射率: 82.2081 cm^3
• 极化性: 30.50973 Å^3
• 极化表面积: 57.78 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 2.3
• LOG S: -3.14
• 极化表面积: 57.78 Å^2
• 可自由旋转的化学键: 4