N-(cyclohex-1-en-1-ylmethyl)-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 680374
• 分子式: C12H14F3N3O
• 平均质量: 273.2542696
• 单一同位素质量: 273.10889674
• SMILES: c1(cc(n[nH]1)C(F)(F)F)C(=O)NCC1=CCCCC1
• Canonical SMILES: O=C(c1[nH]nc(c1)C(F)(F)F)NCC1=CCCCC1
• InChI: InChI=1S/C12H14F3N3O/c13-12(14,15)10-6-9(17-18-10)11(19)16-7-8-4-2-1-3-5-8/h4,6H,1-3,5,7H2,(H,16,19)(H,17,18)
• InChIKey: LMAZQNKYKAPSTG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(cyclohex-1-en-1-ylmethyl)-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-(cyclohex-1-en-1-ylmethyl)-5-(trifluoromethyl)-2H-pyrazole-3-carboxamide
• 别名: N-(cyclohex-1-en-1-ylmethyl)-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 8.364545
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.321525
• LogD (pH = 7.4): 2.278516
• Log P: 2.3221035
• 摩尔折射率: 65.7177 cm^3
• 极化性: 23.14983 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: 2.36
• LOG S: -3.21
• 极化表面积: 57.78 Å^2
• 可自由旋转的化学键: 4