N-[3-(2-fluorophenyl)propyl]-3-methyl-1-propyl-1H-pyrazole-4-carboxamide

• ChemBase编号: 677947
• 分子式: C17H22FN3O
• 平均质量: 303.3744832
• 单一同位素质量: 303.17469056
• SMILES: c1(c(nn(c1)CCC)C)C(=O)NCCCc1c(F)cccc1
• Canonical SMILES: CCCn1nc(c(c1)C(=O)NCCCc1ccccc1F)C
• InChI: InChI=1S/C17H22FN3O/c1-3-11-21-12-15(13(2)20-21)17(22)19-10-6-8-14-7-4-5-9-16(14)18/h4-5,7,9,12H,3,6,8,10-11H2,1-2H3,(H,19,22)
• InChIKey: FQVHDKDQXFFAKB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(2-fluorophenyl)propyl]-3-methyl-1-propyl-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-[3-(2-fluorophenyl)propyl]-3-methyl-1-propylpyrazole-4-carboxamide
• 别名: N-[3-(2-fluorophenyl)propyl]-3-methyl-1-propyl-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.497616
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.086392
• LogD (pH = 7.4): 3.0865257
• Log P: 3.0865276
• 摩尔折射率: 96.9856 cm^3
• 极化性: 31.963364 Å^3
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.43
• LOG S: -4.34
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 7