N-[1-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-3-(2-fluorophenyl)propanamide

• ChemBase编号: 493600
• 分子式: C16H20FN3O
• 平均质量: 289.3479032
• 单一同位素质量: 289.1590405
• SMILES: c1(C(NC(=O)CCc2c(F)cccc2)C)c([nH]nc1C)C
• Canonical SMILES: O=C(NC(c1c(C)n[nH]c1C)C)CCc1ccccc1F
• InChI: InChI=1S/C16H20FN3O/c1-10(16-11(2)19-20-12(16)3)18-15(21)9-8-13-6-4-5-7-14(13)17/h4-7,10H,8-9H2,1-3H3,(H,18,21)(H,19,20)
• InChIKey: NWVMNFFAFSMGLD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-3-(2-fluorophenyl)propanamide
• IUPAC传统名: N-[1-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-3-(2-fluorophenyl)propanamide
• 别名: N-[1-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-3-(2-fluorophenyl)propanamide

理论计算性质

JChem

• Acid pKa: 14.511878
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.3884444
• LogD (pH = 7.4): 2.3911273
• Log P: 2.3911617
• 摩尔折射率: 81.3619 cm^3
• 极化性: 30.33148 Å^3
• 极化表面积: 57.78 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 2.28
• LOG S: -3.26
• 极化表面积: 57.78 Å^2
• 可自由旋转的化学键: 5