N-(cyclohex-1-en-1-ylmethyl)-3-(2-fluorophenyl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 656749
• 分子式: C17H18FN3O
• 平均质量: 299.3427232
• 单一同位素质量: 299.14339043
• SMILES: c1(cc(n[nH]1)c1c(F)cccc1)C(=O)NCC1=CCCCC1
• Canonical SMILES: O=C(c1[nH]nc(c1)c1ccccc1F)NCC1=CCCCC1
• InChI: InChI=1S/C17H18FN3O/c18-14-9-5-4-8-13(14)15-10-16(21-20-15)17(22)19-11-12-6-2-1-3-7-12/h4-6,8-10H,1-3,7,11H2,(H,19,22)(H,20,21)
• InChIKey: WTTPVCCVQUBZAC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.072351
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.234062
• LogD (pH = 7.4): 3.22527
• Log P: 3.2341824
• 摩尔折射率: 85.0966 cm^3
• 极化性: 32.49998 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: 3.32
• LOG S: -4.22
• 极化表面积: 57.78 Å^2
• 可自由旋转的化学键: 4