N-({3-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]phenyl}methyl)acetamide

• ChemBase编号: 480014
• 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)CCc1cc(CNC(=O)C)ccc1
• Canonical SMILES: CC(=O)NCc1cccc(c1)CCc1c(C)n[nH]c1C
• InChI: InChI=1S/C16H21N3O/c1-11-16(12(2)19-18-11)8-7-14-5-4-6-15(9-14)10-17-13(3)20/h4-6,9H,7-8,10H2,1-3H3,(H,17,20)(H,18,19)
• InChIKey: DYAYSMLVBHVUSU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.652225
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.0856047
• LogD (pH = 7.4): 2.0892918
• Log P: 2.089339
• 摩尔折射率: 81.742 cm^3
• 极化性: 30.510416 Å^3
• 极化表面积: 57.78 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: 2
• 质子供体: 2
• Log P: 2.24
• LOG S: -3.09
• 极化表面积: 57.78 Å^2
• 可自由旋转的化学键: 5