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

• ChemBase编号: 619055
• 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)NCCc1cc(C(F)(F)F)ccc1
• Canonical SMILES: CCCc1n[nH]c(c1)C(=O)NCCc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C16H18F3N3O/c1-2-4-13-10-14(22-21-13)15(23)20-8-7-11-5-3-6-12(9-11)16(17,18)19/h3,5-6,9-10H,2,4,7-8H2,1H3,(H,20,23)(H,21,22)
• InChIKey: ZZLYZGATBCQUCR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.79825
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.4390566
• LogD (pH = 7.4): 3.437513
• Log P: 3.4392047
• 摩尔折射率: 82.7587 cm^3
• 极化性: 29.796656 Å^3
• 极化表面积: 57.78 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 2.54
• LOG S: -3.74
• 极化表面积: 57.78 Å^2
• 可自由旋转的化学键: 7