N-cyclohexyl-3-{[3-(4-hydroxyphenyl)-1H-pyrazol-5-yl]formamido}propanamide

• ChemBase编号: 816752
• 分子式: C19H24N4O3
• 平均质量: 356.41886
• 单一同位素质量: 356.18484065
• SMILES: c1(cc(n[nH]1)c1ccc(cc1)O)C(=O)NCCC(=O)NC1CCCCC1
• Canonical SMILES: O=C(c1[nH]nc(c1)c1ccc(cc1)O)NCCC(=O)NC1CCCCC1
• InChI: InChI=1S/C19H24N4O3/c24-15-8-6-13(7-9-15)16-12-17(23-22-16)19(26)20-11-10-18(25)21-14-4-2-1-3-5-14/h6-9,12,14,24H,1-5,10-11H2,(H,20,26)(H,21,25)(H,22,23)
• InChIKey: UYQXNBLOBCUUDS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclohexyl-3-{[3-(4-hydroxyphenyl)-1H-pyrazol-5-yl]formamido}propanamide
• IUPAC传统名: N-cyclohexyl-3-{[5-(4-hydroxyphenyl)-2H-pyrazol-3-yl]formamido}propanamide
• 别名: N-[3-(cyclohexylamino)-3-oxopropyl]-3-(4-hydroxyphenyl)-1H-pyrazole-5-carboxamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 9.14992
• 质子受体: 4
• 质子供体: 4
• LogD (pH = 5.5): 1.9321394
• LogD (pH = 7.4): 1.9246905
• Log P: 1.9322577
• 摩尔折射率: 98.8602 cm^3
• 极化性: 38.580658 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: 0.66
• LOG S: -1.78
• 极化表面积: 107.11 Å^2
• 可自由旋转的化学键: 6