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

• ChemBase编号: 327107
• 分子式: C16H18F3N3O
• 平均质量: 325.3288296
• 单一同位素质量: 325.14019687
• SMILES: c1([nH]nc(c1)CCC)C(=O)NC(c1c(C(F)(F)F)cccc1)C
• Canonical SMILES: CCCc1n[nH]c(c1)C(=O)NC(c1ccccc1C(F)(F)F)C
• InChI: InChI=1S/C16H18F3N3O/c1-3-6-11-9-14(22-21-11)15(23)20-10(2)12-7-4-5-8-13(12)16(17,18)19/h4-5,7-10H,3,6H2,1-2H3,(H,20,23)(H,21,22)
• InChIKey: KRZIIXSKPBGOAE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.79023
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.5669715
• LogD (pH = 7.4): 3.5653956
• Log P: 3.5671186
• 摩尔折射率: 82.4225 cm^3
• 极化性: 29.794365 Å^3
• 极化表面积: 57.78 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: 2
• 质子供体: 2
• Log P: 2.96
• LOG S: -4.1
• 极化表面积: 57.78 Å^2
• 可自由旋转的化学键: 6