N-{[4-(hydroxymethyl)phenyl]methyl}-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 672395
• 分子式: C13H12F3N3O2
• 平均质量: 299.2484896
• 单一同位素质量: 299.0881613
• SMILES: c1(cc(n[nH]1)C(F)(F)F)C(=O)NCc1ccc(cc1)CO
• Canonical SMILES: OCc1ccc(cc1)CNC(=O)c1[nH]nc(c1)C(F)(F)F
• InChI: InChI=1S/C13H12F3N3O2/c14-13(15,16)11-5-10(18-19-11)12(21)17-6-8-1-3-9(7-20)4-2-8/h1-5,20H,6-7H2,(H,17,21)(H,18,19)
• InChIKey: XKIROWQXTXJKRV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[4-(hydroxymethyl)phenyl]methyl}-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-{[4-(hydroxymethyl)phenyl]methyl}-5-(trifluoromethyl)-2H-pyrazole-3-carboxamide
• 别名: N-[4-(hydroxymethyl)benzyl]-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 8.3642435
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 1.4919904
• LogD (pH = 7.4): 1.448953
• Log P: 1.4925694
• 摩尔折射率: 70.6282 cm^3
• 极化性: 25.143326 Å^3
• 极化表面积: 78.01 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: 3
• 质子供体: 3
• Log P: 0.79
• LOG S: -2.06
• 极化表面积: 78.01 Å^2
• 可自由旋转的化学键: 5