N-(1-carbamoylcyclopentyl)-3-(2-hydroxyphenyl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 771073
• 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)c1c(O)cccc1)C(=O)NC1(C(=O)N)CCCC1
• Canonical SMILES: NC(=O)C1(CCCC1)NC(=O)c1[nH]nc(c1)c1ccccc1O
• InChI: InChI=1S/C16H18N4O3/c17-15(23)16(7-3-4-8-16)18-14(22)12-9-11(19-20-12)10-5-1-2-6-13(10)21/h1-2,5-6,9,21H,3-4,7-8H2,(H2,17,23)(H,18,22)(H,19,20)
• InChIKey: BBOMTEZHGYXDFS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-carbamoylcyclopentyl)-3-(2-hydroxyphenyl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-(1-carbamoylcyclopentyl)-5-(2-hydroxyphenyl)-2H-pyrazole-3-carboxamide
• 别名: N-[1-(aminocarbonyl)cyclopentyl]-3-(2-hydroxyphenyl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 8.809796
• 质子受体: 4
• 质子供体: 4
• LogD (pH = 5.5): 1.254928
• LogD (pH = 7.4): 1.2387271
• Log P: 1.2551473
• 摩尔折射率: 84.7029 cm^3
• 极化性: 33.071297 Å^3
• 极化表面积: 121.1 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 4
• Log P: -1.04
• LOG S: -1.33
• 极化表面积: 121.1 Å^2
• 可自由旋转的化学键: 4