3-methyl-N-[3-(2-phenylacetamido)phenyl]-1H-pyrazole-5-carboxamide

• ChemBase编号: 546885
• 分子式: C19H18N4O2
• 平均质量: 334.37182
• 单一同位素质量: 334.14297584
• SMILES: c1([nH]nc(c1)C)C(=O)Nc1cc(NC(=O)Cc2ccccc2)ccc1
• Canonical SMILES: O=C(Cc1ccccc1)Nc1cccc(c1)NC(=O)c1[nH]nc(c1)C
• InChI: InChI=1S/C19H18N4O2/c1-13-10-17(23-22-13)19(25)21-16-9-5-8-15(12-16)20-18(24)11-14-6-3-2-4-7-14/h2-10,12H,11H2,1H3,(H,20,24)(H,21,25)(H,22,23)
• InChIKey: VESNWFSXKOFHRR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-N-[3-(2-phenylacetamido)phenyl]-1H-pyrazole-5-carboxamide
• IUPAC传统名: 5-methyl-N-[3-(2-phenylacetamido)phenyl]-2H-pyrazole-3-carboxamide
• 别名: 3-methyl-N-{3-[(phenylacetyl)amino]phenyl}-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.567223
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 2.492598
• LogD (pH = 7.4): 2.489862
• Log P: 2.492736
• 摩尔折射率: 99.3328 cm^3
• 极化性: 35.986828 Å^3
• 极化表面积: 86.88 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: 2.78
• LOG S: -4.01
• 极化表面积: 86.88 Å^2
• 可自由旋转的化学键: 5