4-chloro-1,5-dimethyl-N-{2-[(trifluoromethyl)sulfanyl]ethyl}-1H-pyrazole-3-carboxamide

• ChemBase编号: 733157
• 分子式: C9H11ClF3N3OS
• 平均质量: 301.7163496
• 单一同位素质量: 301.02634533
• SMILES: c1(nn(c(c1Cl)C)C)C(=O)NCCSC(F)(F)F
• Canonical SMILES: O=C(c1nn(c(c1Cl)C)C)NCCSC(F)(F)F
• InChI: InChI=1S/C9H11ClF3N3OS/c1-5-6(10)7(15-16(5)2)8(17)14-3-4-18-9(11,12)13/h3-4H2,1-2H3,(H,14,17)
• InChIKey: CTCQFLFSYWFAAK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-chloro-1,5-dimethyl-N-{2-[(trifluoromethyl)sulfanyl]ethyl}-1H-pyrazole-3-carboxamide
• IUPAC传统名: 4-chloro-1,5-dimethyl-N-{2-[(trifluoromethyl)sulfanyl]ethyl}pyrazole-3-carboxamide
• 别名: 4-chloro-1,5-dimethyl-N-{2-[(trifluoromethyl)thio]ethyl}-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.914777
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.797756
• LogD (pH = 7.4): 2.7977555
• Log P: 2.7977567
• 摩尔折射率: 75.8715 cm^3
• 极化性: 23.688128 Å^3
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.26
• LOG S: -3.33
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 5