3-(4-hydroxyphenyl)-N-(2-oxoazepan-3-yl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 565894
• 分子式: C16H18N4O3
• 平均质量: 314.33912
• 单一同位素质量: 314.13789046
• SMILES: c1(cc(n[nH]1)c1ccc(cc1)O)C(=O)NC1C(=O)NCCCC1
• Canonical SMILES: O=C1NCCCCC1NC(=O)c1[nH]nc(c1)c1ccc(cc1)O
• InChI: InChI=1S/C16H18N4O3/c21-11-6-4-10(5-7-11)13-9-14(20-19-13)16(23)18-12-3-1-2-8-17-15(12)22/h4-7,9,12,21H,1-3,8H2,(H,17,22)(H,18,23)(H,19,20)
• InChIKey: RMITXVBFBILTES-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-hydroxyphenyl)-N-(2-oxoazepan-3-yl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: 5-(4-hydroxyphenyl)-N-(2-oxoazepan-3-yl)-2H-pyrazole-3-carboxamide
• 别名: 3-(4-hydroxyphenyl)-N-(2-oxo-3-azepanyl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.143915
• 质子受体: 4
• 质子供体: 4
• LogD (pH = 5.5): 0.9581776
• LogD (pH = 7.4): 0.9506259
• Log P: 0.95829684
• 摩尔折射率: 85.0339 cm^3
• 极化性: 33.06403 Å^3
• 极化表面积: 107.11 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 4
• Log P: -1.41
• LOG S: -1.02
• 极化表面积: 107.11 Å^2
• 可自由旋转的化学键: 3