3-acetyl-N-{2-[(trifluoromethyl)sulfanyl]ethyl}-1H-pyrazole-5-carboxamide

• ChemBase编号: 683491
• 分子式: C9H10F3N3O2S
• 平均质量: 281.2548096
• 单一同位素质量: 281.04458224
• SMILES: c1(cc(n[nH]1)C(=O)C)C(=O)NCCSC(F)(F)F
• Canonical SMILES: O=C(c1[nH]nc(c1)C(=O)C)NCCSC(F)(F)F
• InChI: InChI=1S/C9H10F3N3O2S/c1-5(16)6-4-7(15-14-6)8(17)13-2-3-18-9(10,11)12/h4H,2-3H2,1H3,(H,13,17)(H,14,15)
• InChIKey: YBKHYIHCIGKZDQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-acetyl-N-{2-[(trifluoromethyl)sulfanyl]ethyl}-1H-pyrazole-5-carboxamide
• IUPAC传统名: 5-acetyl-N-{2-[(trifluoromethyl)sulfanyl]ethyl}-2H-pyrazole-3-carboxamide
• 别名: 3-acetyl-N-{2-[(trifluoromethyl)thio]ethyl}-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 7.8666224
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.3463056
• LogD (pH = 7.4): 1.2241467
• Log P: 1.3481233
• 摩尔折射率: 60.9813 cm^3
• 极化性: 21.988989 Å^3
• 极化表面积: 74.85 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 6
• 质子受体: 3
• 质子供体: 2
• Log P: 0.62
• LOG S: -1.78
• 极化表面积: 74.85 Å^2