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

• ChemBase编号: 623682
• 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)NCCc1c(C(F)(F)F)cccc1
• Canonical SMILES: O=C(c1nn(c(c1Cl)C)C)NCCc1ccccc1C(F)(F)F
• InChI: InChI=1S/C15H15ClF3N3O/c1-9-12(16)13(21-22(9)2)14(23)20-8-7-10-5-3-4-6-11(10)15(17,18)19/h3-6H,7-8H2,1-2H3,(H,20,23)
• InChIKey: DUILORSXVQTRGC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.921588
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.5558605
• LogD (pH = 7.4): 3.5558603
• Log P: 3.5558615
• 摩尔折射率: 93.8603 cm^3
• 极化性: 29.919792 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: 2.18
• LOG S: -3.58
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 5