N-[1-(cyclohex-1-en-1-yl)ethyl]-3-ethyl-4-methyl-1H-pyrazole-5-carboxamide

• ChemBase编号: 618053
• 分子式: C15H23N3O
• 平均质量: 261.36262
• 单一同位素质量: 261.18411237
• SMILES: c1([nH]nc(c1C)CC)C(=O)NC(C1=CCCCC1)C
• Canonical SMILES: CCc1n[nH]c(c1C)C(=O)NC(C1=CCCCC1)C
• InChI: InChI=1S/C15H23N3O/c1-4-13-10(2)14(18-17-13)15(19)16-11(3)12-8-6-5-7-9-12/h8,11H,4-7,9H2,1-3H3,(H,16,19)(H,17,18)
• InChIKey: ZBPLGHKQYWWTDG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(cyclohex-1-en-1-yl)ethyl]-3-ethyl-4-methyl-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-[1-(cyclohex-1-en-1-yl)ethyl]-5-ethyl-4-methyl-2H-pyrazole-3-carboxamide
• 别名: N-(1-cyclohex-1-en-1-ylethyl)-3-ethyl-4-methyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 11.788624
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.8201904
• LogD (pH = 7.4): 2.8202884
• Log P: 2.8203073
• 摩尔折射率: 78.7944 cm^3
• 极化性: 29.104427 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: 2.7
• LOG S: -3.41
• 极化表面积: 57.78 Å^2
• 可自由旋转的化学键: 4