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

• ChemBase编号: 383314
• 分子式: C16H20FN3O
• 平均质量: 289.3479032
• 单一同位素质量: 289.1590405
• SMILES: n1[nH]c(c(c1CCC(=O)NCCc1c(F)cccc1)C)C
• Canonical SMILES: O=C(CCc1n[nH]c(c1C)C)NCCc1ccccc1F
• InChI: InChI=1S/C16H20FN3O/c1-11-12(2)19-20-15(11)7-8-16(21)18-10-9-13-5-3-4-6-14(13)17/h3-6H,7-10H2,1-2H3,(H,18,21)(H,19,20)
• InChIKey: QCYXSUWEFXYXNT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.912303
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.5189762
• LogD (pH = 7.4): 2.519212
• Log P: 2.519215
• 摩尔折射率: 81.724 cm^3
• 极化性: 30.336395 Å^3
• 极化表面积: 57.78 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: 2
• Log P: 2.32
• LOG S: -3.29
• 极化表面积: 57.78 Å^2
• 可自由旋转的化学键: 6