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

• ChemBase编号: 699736
• 分子式: C11H16F3N3O
• 平均质量: 263.2594496
• 单一同位素质量: 263.12454681
• SMILES: c1(C(NC(=O)CCC(F)(F)F)C)c([nH]nc1C)C
• Canonical SMILES: O=C(NC(c1c(C)n[nH]c1C)C)CCC(F)(F)F
• InChI: InChI=1S/C11H16F3N3O/c1-6(10-7(2)16-17-8(10)3)15-9(18)4-5-11(12,13)14/h6H,4-5H2,1-3H3,(H,15,18)(H,16,17)
• InChIKey: USBLTOAGKYVRJA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.587892
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 1.3021
• LogD (pH = 7.4): 1.3047806
• Log P: 1.3048174
• 摩尔折射率: 61.8338 cm^3
• 极化性: 22.344847 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: 1.29
• LOG S: -2.22
• 极化表面积: 57.78 Å^2
• 可自由旋转的化学键: 5