3-(2-fluorophenyl)-N-(2-hydroxyethyl)-N-[(2-methylphenyl)methyl]-1H-pyrazole-5-carboxamide

• ChemBase编号: 729137
• 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)c1c(F)cccc1)C(=O)N(Cc1c(C)cccc1)CCO
• Canonical SMILES: OCCN(C(=O)c1[nH]nc(c1)c1ccccc1F)Cc1ccccc1C
• InChI: InChI=1S/C20H20FN3O2/c1-14-6-2-3-7-15(14)13-24(10-11-25)20(26)19-12-18(22-23-19)16-8-4-5-9-17(16)21/h2-9,12,25H,10-11,13H2,1H3,(H,22,23)
• InChIKey: ILHYLIYBPUOAPZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-fluorophenyl)-N-(2-hydroxyethyl)-N-[(2-methylphenyl)methyl]-1H-pyrazole-5-carboxamide
• IUPAC传统名: 5-(2-fluorophenyl)-N-(2-hydroxyethyl)-N-[(2-methylphenyl)methyl]-2H-pyrazole-3-carboxamide
• 别名: 3-(2-fluorophenyl)-N-(2-hydroxyethyl)-N-(2-methylbenzyl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.040375
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.2188644
• LogD (pH = 7.4): 3.2094078
• Log P: 3.2189934
• 摩尔折射率: 99.4214 cm^3
• 极化性: 38.08052 Å^3
• 极化表面积: 69.22 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: 2
• Log P: 2.49
• LOG S: -3.9
• 极化表面积: 69.22 Å^2
• 可自由旋转的化学键: 6