2-(1H-pyrazol-1-yl)-N-{2-[(trifluoromethyl)sulfanyl]ethyl}butanamide

• ChemBase编号: 777254
• 分子式: C10H14F3N3OS
• 平均质量: 281.2978696
• 单一同位素质量: 281.08096774
• SMILES: n1(C(C(=O)NCCSC(F)(F)F)CC)nccc1
• Canonical SMILES: CCC(n1cccn1)C(=O)NCCSC(F)(F)F
• InChI: InChI=1S/C10H14F3N3OS/c1-2-8(16-6-3-4-15-16)9(17)14-5-7-18-10(11,12)13/h3-4,6,8H,2,5,7H2,1H3,(H,14,17)
• InChIKey: CKMSOQJZJROHSO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1H-pyrazol-1-yl)-N-{2-[(trifluoromethyl)sulfanyl]ethyl}butanamide
• IUPAC传统名: 2-(pyrazol-1-yl)-N-{2-[(trifluoromethyl)sulfanyl]ethyl}butanamide
• 别名: 2-(1H-pyrazol-1-yl)-N-{2-[(trifluoromethyl)thio]ethyl}butanamide

理论计算性质

JChem

• Acid pKa: 13.333641
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.519883
• LogD (pH = 7.4): 2.5199857
• Log P: 2.5199876
• 摩尔折射率: 74.1353 cm^3
• 极化性: 23.77078 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: 2.38
• LOG S: -3.28
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 7