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

• ChemBase编号: 565463
• 分子式: C11H16F3N3OS
• 平均质量: 295.3244496
• 单一同位素质量: 295.09661781
• SMILES: c1(n(nc(c1)CCC)C)C(=O)NCCSC(F)(F)F
• Canonical SMILES: CCCc1cc(n(n1)C)C(=O)NCCSC(F)(F)F
• InChI: InChI=1S/C11H16F3N3OS/c1-3-4-8-7-9(17(2)16-8)10(18)15-5-6-19-11(12,13)14/h7H,3-6H2,1-2H3,(H,15,18)
• InChIKey: ADZCOZOGKYFRHA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.433448
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.8046834
• LogD (pH = 7.4): 2.804775
• Log P: 2.8047762
• 摩尔折射率: 79.9859 cm^3
• 极化性: 25.241909 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: 2.8
• LOG S: -3.75
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 7