3-{[3-(2-hydroxyphenyl)-1H-pyrazol-5-yl]formamido}-N-phenylpropanamide

• ChemBase编号: 505966
• 分子式: C19H18N4O3
• 平均质量: 350.37122
• 单一同位素质量: 350.13789046
• SMILES: c1(cc(n[nH]1)c1c(O)cccc1)C(=O)NCCC(=O)Nc1ccccc1
• Canonical SMILES: O=C(Nc1ccccc1)CCNC(=O)c1[nH]nc(c1)c1ccccc1O
• InChI: InChI=1S/C19H18N4O3/c24-17-9-5-4-8-14(17)15-12-16(23-22-15)19(26)20-11-10-18(25)21-13-6-2-1-3-7-13/h1-9,12,24H,10-11H2,(H,20,26)(H,21,25)(H,22,23)
• InChIKey: LAKJAHRESDUIKK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[3-(2-hydroxyphenyl)-1H-pyrazol-5-yl]formamido}-N-phenylpropanamide
• IUPAC传统名: 3-{[5-(2-hydroxyphenyl)-2H-pyrazol-3-yl]formamido}-N-phenylpropanamide
• 别名: N-(3-anilino-3-oxopropyl)-3-(2-hydroxyphenyl)-1H-pyrazole-5-carboxamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 8.816473
• 质子受体: 4
• 质子供体: 4
• LogD (pH = 5.5): 2.1503391
• LogD (pH = 7.4): 2.13438
• Log P: 2.1505556
• 摩尔折射率: 99.4044 cm^3
• 极化性: 37.847645 Å^3
• 极化表面积: 107.11 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: 4
• Log P: 0.47
• LOG S: -1.58
• 极化表面积: 107.11 Å^2
• 可自由旋转的化学键: 6