N-[2-(2-chlorophenyl)-2-(dimethylamino)ethyl]-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 682727
• 分子式: C15H16ClF3N4O
• 平均质量: 360.7619496
• 单一同位素质量: 360.09647349
• SMILES: c1(cc(n[nH]1)C(F)(F)F)C(=O)NCC(c1c(Cl)cccc1)N(C)C
• Canonical SMILES: CN(C(c1ccccc1Cl)CNC(=O)c1[nH]nc(c1)C(F)(F)F)C
• InChI: InChI=1S/C15H16ClF3N4O/c1-23(2)12(9-5-3-4-6-10(9)16)8-20-14(24)11-7-13(22-21-11)15(17,18)19/h3-7,12H,8H2,1-2H3,(H,20,24)(H,21,22)
• InChIKey: BIUIBBGZYLJJEK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2-chlorophenyl)-2-(dimethylamino)ethyl]-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-[2-(2-chlorophenyl)-2-(dimethylamino)ethyl]-5-(trifluoromethyl)-2H-pyrazole-3-carboxamide
• 别名: N-[2-(2-chlorophenyl)-2-(dimethylamino)ethyl]-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 8.384879
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.457242
• LogD (pH = 7.4): 2.760884
• Log P: 2.7529576
• 摩尔折射率: 86.3064 cm^3
• 极化性: 31.552109 Å^3
• 极化表面积: 61.02 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: 3
• 质子供体: 2
• Log P: 2.37
• LOG S: -3.85
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 6