N-[1-(4-fluorophenyl)-2-methylpropan-2-yl]-3-(4-hydroxyphenyl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 720097
• 分子式: C20H20FN3O2
• 平均质量: 353.3901032
• 单一同位素质量: 353.15395512
• SMILES: c1(cc(n[nH]1)c1ccc(cc1)O)C(=O)NC(Cc1ccc(F)cc1)(C)C
• Canonical SMILES: Oc1ccc(cc1)c1n[nH]c(c1)C(=O)NC(Cc1ccc(cc1)F)(C)C
• InChI: InChI=1S/C20H20FN3O2/c1-20(2,12-13-3-7-15(21)8-4-13)22-19(26)18-11-17(23-24-18)14-5-9-16(25)10-6-14/h3-11,25H,12H2,1-2H3,(H,22,26)(H,23,24)
• InChIKey: JYIGFIGPZHZUFM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(4-fluorophenyl)-2-methylpropan-2-yl]-3-(4-hydroxyphenyl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-[1-(4-fluorophenyl)-2-methylpropan-2-yl]-5-(4-hydroxyphenyl)-2H-pyrazole-3-carboxamide
• 别名: N-[2-(4-fluorophenyl)-1,1-dimethylethyl]-3-(4-hydroxyphenyl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• 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
• Acid pKa: 9.14664
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 3.854127
• LogD (pH = 7.4): 3.846622
• Log P: 3.8542457
• 摩尔折射率: 98.9841 cm^3
• 极化性: 38.13297 Å^3

Provided by Chembridge

• 极化表面积: 78.01 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 3
• 质子供体: 3
• Log P: 2.32
• LOG S: -3.18