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

• ChemBase编号: 685497
• 分子式: C16H18F3N3O2
• 平均质量: 341.3282296
• 单一同位素质量: 341.13511149
• SMILES: c1([nH]nc(c1)CCC)C(=O)NCC(c1c(C(F)(F)F)cccc1)O
• Canonical SMILES: CCCc1n[nH]c(c1)C(=O)NCC(c1ccccc1C(F)(F)F)O
• InChI: InChI=1S/C16H18F3N3O2/c1-2-5-10-8-13(22-21-10)15(24)20-9-14(23)11-6-3-4-7-12(11)16(17,18)19/h3-4,6-8,14,23H,2,5,9H2,1H3,(H,20,24)(H,21,22)
• InChIKey: NTQVTCPWTAGOHK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.795853
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 2.520061
• LogD (pH = 7.4): 2.5185077
• Log P: 2.5202086
• 摩尔折射率: 83.9662 cm^3
• 极化性: 30.48781 Å^3
• 极化表面积: 78.01 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: 3
• 质子供体: 3
• Log P: 1.69
• LOG S: -3.13
• 极化表面积: 78.01 Å^2
• 可自由旋转的化学键: 7