N-[2-(3-fluorophenyl)ethyl]-1-methyl-3-propyl-1H-pyrazole-5-carboxamide

• ChemBase编号: 541143
• 分子式: C16H20FN3O
• 平均质量: 289.3479032
• 单一同位素质量: 289.1590405
• SMILES: c1(n(nc(c1)CCC)C)C(=O)NCCc1cc(F)ccc1
• Canonical SMILES: CCCc1nn(c(c1)C(=O)NCCc1cccc(c1)F)C
• InChI: InChI=1S/C16H20FN3O/c1-3-5-14-11-15(20(2)19-14)16(21)18-9-8-12-6-4-7-13(17)10-12/h4,6-7,10-11H,3,5,8-9H2,1-2H3,(H,18,21)
• InChIKey: XHYAKARQPKTVEQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3-fluorophenyl)ethyl]-1-methyl-3-propyl-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-[2-(3-fluorophenyl)ethyl]-2-methyl-5-propylpyrazole-3-carboxamide
• 别名: N-[2-(3-fluorophenyl)ethyl]-1-methyl-3-propyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.4403
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.8276415
• LogD (pH = 7.4): 2.827733
• Log P: 2.8277342
• 摩尔折射率: 92.2174 cm^3
• 极化性: 30.12852 Å^3
• 极化表面积: 46.92 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: 1
• Log P: 2.2
• LOG S: -3.19
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 6