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

• ChemBase编号: 844584
• 分子式: C19H16F3N3O2
• 平均质量: 375.3444496
• 单一同位素质量: 375.11946143
• SMILES: c1(cc(n[nH]1)c1ccc(cc1)O)C(=O)NCCc1c(C(F)(F)F)cccc1
• Canonical SMILES: Oc1ccc(cc1)c1n[nH]c(c1)C(=O)NCCc1ccccc1C(F)(F)F
• InChI: InChI=1S/C19H16F3N3O2/c20-19(21,22)15-4-2-1-3-12(15)9-10-23-18(27)17-11-16(24-25-17)13-5-7-14(26)8-6-13/h1-8,11,26H,9-10H2,(H,23,27)(H,24,25)
• InChIKey: NUCMUEMPWYCEQC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.149982
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 3.8921223
• LogD (pH = 7.4): 3.8846743
• Log P: 3.8922405
• 摩尔折射率: 95.6844 cm^3
• 极化性: 35.80303 Å^3
• 极化表面积: 78.01 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: 3
• 质子供体: 3
• Log P: 2.15
• LOG S: -3.19
• 极化表面积: 78.01 Å^2
• 可自由旋转的化学键: 6