N-(1-carbamoylcyclopentyl)-3-(4-hydroxyphenyl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 450889
• 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)NC1(C(=O)N)CCCC1
• Canonical SMILES: Oc1ccc(cc1)c1n[nH]c(c1)C(=O)NC1(CCCC1)C(=O)N
• InChI: InChI=1S/C16H18N4O3/c17-15(23)16(7-1-2-8-16)18-14(22)13-9-12(19-20-13)10-3-5-11(21)6-4-10/h3-6,9,21H,1-2,7-8H2,(H2,17,23)(H,18,22)(H,19,20)
• InChIKey: ILADLTALQAZXNC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-carbamoylcyclopentyl)-3-(4-hydroxyphenyl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-(1-carbamoylcyclopentyl)-5-(4-hydroxyphenyl)-2H-pyrazole-3-carboxamide
• 别名: N-[1-(aminocarbonyl)cyclopentyl]-3-(4-hydroxyphenyl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.142225
• 质子受体: 4
• 质子供体: 4
• LogD (pH = 5.5): 1.2550279
• LogD (pH = 7.4): 1.2474469
• Log P: 1.2551473
• 摩尔折射率: 84.7029 cm^3
• 极化性: 33.064022 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: -0.78
• LOG S: -1.56
• 极化表面积: 121.1 Å^2
• 可自由旋转的化学键: 4