N-[2-(cyclohex-1-en-1-yl)ethyl]-3-propyl-1H-pyrazole-5-carboxamide

• ChemBase编号: 403241
• 分子式: C15H23N3O
• 平均质量: 261.36262
• 单一同位素质量: 261.18411237
• SMILES: c1([nH]nc(c1)CCC)C(=O)NCCC1=CCCCC1
• Canonical SMILES: CCCc1n[nH]c(c1)C(=O)NCCC1=CCCCC1
• InChI: InChI=1S/C15H23N3O/c1-2-6-13-11-14(18-17-13)15(19)16-10-9-12-7-4-3-5-8-12/h7,11H,2-6,8-10H2,1H3,(H,16,19)(H,17,18)
• InChIKey: NCQAFIQRQFJGKY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(cyclohex-1-en-1-yl)ethyl]-3-propyl-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-[2-(cyclohex-1-en-1-yl)ethyl]-5-propyl-2H-pyrazole-3-carboxamide
• 别名: N-[2-(1-cyclohexen-1-yl)ethyl]-3-propyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.79826
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.6233926
• LogD (pH = 7.4): 2.621849
• Log P: 2.6235406
• 摩尔折射率: 78.6904 cm^3
• 极化性: 29.18117 Å^3
• 极化表面积: 57.78 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 2.87
• LOG S: -3.56
• 极化表面积: 57.78 Å^2
• 可自由旋转的化学键: 6