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

• ChemBase编号: 363699
• 分子式: C15H15ClF3N3O
• 平均质量: 345.7473096
• 单一同位素质量: 345.08557446
• SMILES: c1(nn(c(c1Cl)C)C)C(=O)NC(c1c(C(F)(F)F)cccc1)C
• Canonical SMILES: CC(c1ccccc1C(F)(F)F)NC(=O)c1nn(c(c1Cl)C)C
• InChI: InChI=1S/C15H15ClF3N3O/c1-8(10-6-4-5-7-11(10)15(17,18)19)20-14(23)13-12(16)9(2)22(3)21-13/h4-8H,1-3H3,(H,20,23)
• InChIKey: LWTHJDYWXCLECL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.527328
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.683774
• LogD (pH = 7.4): 3.6837466
• Log P: 3.6837752
• 摩尔折射率: 93.5241 cm^3
• 极化性: 29.917559 Å^3
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.6
• LOG S: -3.94
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 4