2-{4-[(E)-2-cyclohexylethenyl]-3,5-dimethyl-1H-pyrazol-1-yl}acetamide

• ChemBase编号: 689540
• 分子式: C15H23N3O
• 平均质量: 261.36262
• 单一同位素质量: 261.18411237
• SMILES: n1(nc(c(c1C)/C=C/C1CCCCC1)C)CC(=O)N
• Canonical SMILES: NC(=O)Cn1nc(c(c1C)/C=C/C1CCCCC1)C
• InChI: InChI=1S/C15H23N3O/c1-11-14(9-8-13-6-4-3-5-7-13)12(2)18(17-11)10-15(16)19/h8-9,13H,3-7,10H2,1-2H3,(H2,16,19)/b9-8+
• InChIKey: JVQCEDRGVUPGGA-CMDGGOBGSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(E)-2-cyclohexylethenyl]-3,5-dimethyl-1H-pyrazol-1-yl}acetamide
• IUPAC传统名: 2-{4-[(E)-2-cyclohexylethenyl]-3,5-dimethylpyrazol-1-yl}acetamide
• 别名: 2-{4-[(E)-2-cyclohexylvinyl]-3,5-dimethyl-1H-pyrazol-1-yl}acetamide

理论计算性质

JChem

• Acid pKa: 15.772723
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.1265655
• LogD (pH = 7.4): 2.1279652
• Log P: 2.127983
• 摩尔折射率: 89.1196 cm^3
• 极化性: 29.384798 Å^3
• 极化表面积: 60.91 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: 1
• Log P: 2.84
• LOG S: -3.53
• 极化表面积: 60.91 Å^2
• 可自由旋转的化学键: 4