1-(propan-2-yl)-N-{2-[(trifluoromethyl)sulfanyl]ethyl}-1H-pyrazole-4-carboxamide

• ChemBase编号: 575460
• 分子式: C10H14F3N3OS
• 平均质量: 281.2978696
• 单一同位素质量: 281.08096774
• SMILES: c1(cn(nc1)C(C)C)C(=O)NCCSC(F)(F)F
• Canonical SMILES: O=C(c1cnn(c1)C(C)C)NCCSC(F)(F)F
• InChI: InChI=1S/C10H14F3N3OS/c1-7(2)16-6-8(5-15-16)9(17)14-3-4-18-10(11,12)13/h5-7H,3-4H2,1-2H3,(H,14,17)
• InChIKey: QLRYESLGGQGCDU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(propan-2-yl)-N-{2-[(trifluoromethyl)sulfanyl]ethyl}-1H-pyrazole-4-carboxamide
• IUPAC传统名: 1-isopropyl-N-{2-[(trifluoromethyl)sulfanyl]ethyl}pyrazole-4-carboxamide
• 别名: 1-isopropyl-N-{2-[(trifluoromethyl)thio]ethyl}-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.406984
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.3816712
• LogD (pH = 7.4): 2.3816829
• Log P: 2.3816833
• 摩尔折射率: 75.4564 cm^3
• 极化性: 23.512636 Å^3
• 极化表面积: 46.92 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: 1
• Log P: 2.78
• LOG S: -3.63
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 6