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

• ChemBase编号: 651480
• 分子式: C11H16F3N3O
• 平均质量: 263.2594496
• 单一同位素质量: 263.12454681
• SMILES: n1[nH]c(c(c1C)CCNC(=O)CCC(F)(F)F)C
• Canonical SMILES: O=C(CCC(F)(F)F)NCCc1c(C)n[nH]c1C
• InChI: InChI=1S/C11H16F3N3O/c1-7-9(8(2)17-16-7)4-6-15-10(18)3-5-11(12,13)14/h3-6H2,1-2H3,(H,15,18)(H,16,17)
• InChIKey: AASXFAAZGNTNLM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.870754
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 1.1735103
• LogD (pH = 7.4): 1.1768594
• Log P: 1.1769036
• 摩尔折射率: 62.17 cm^3
• 极化性: 22.346663 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: 1.32
• LOG S: -2.25
• 极化表面积: 57.78 Å^2
• 可自由旋转的化学键: 6