N-{2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl}-3-(pyridin-2-yl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 469421
• 分子式: C18H15F3N4O2
• 平均质量: 376.3325096
• 单一同位素质量: 376.1147104
• SMILES: c1(cc(n[nH]1)c1ncccc1)C(=O)NCC(c1ccc(C(F)(F)F)cc1)O
• Canonical SMILES: O=C(c1[nH]nc(c1)c1ccccn1)NCC(c1ccc(cc1)C(F)(F)F)O
• InChI: InChI=1S/C18H15F3N4O2/c19-18(20,21)12-6-4-11(5-7-12)16(26)10-23-17(27)15-9-14(24-25-15)13-3-1-2-8-22-13/h1-9,16,26H,10H2,(H,23,27)(H,24,25)
• InChIKey: DUAMJOIAFSNICD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl}-3-(pyridin-2-yl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-{2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl}-5-(pyridin-2-yl)-2H-pyrazole-3-carboxamide
• 别名: N-{2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl}-3-pyridin-2-yl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 8.856327
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.444782
• LogD (pH = 7.4): 2.4304314
• Log P: 2.4449875
• 摩尔折射率: 92.3821 cm^3
• 极化性: 34.982746 Å^3
• 极化表面积: 90.9 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: 4
• 质子供体: 3
• Log P: 0.73
• LOG S: -2.57
• 极化表面积: 90.9 Å^2
• 可自由旋转的化学键: 6