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

• ChemBase编号: 864669
• 分子式: C16H17FN4O2
• 平均质量: 316.3301832
• 单一同位素质量: 316.13355402
• SMILES: c1(cc(n[nH]1)c1c(F)cccc1)C(=O)NC1(C(=O)N)CCCC1
• Canonical SMILES: NC(=O)C1(CCCC1)NC(=O)c1[nH]nc(c1)c1ccccc1F
• InChI: InChI=1S/C16H17FN4O2/c17-11-6-2-1-5-10(11)12-9-13(21-20-12)14(22)19-16(15(18)23)7-3-4-8-16/h1-2,5-6,9H,3-4,7-8H2,(H2,18,23)(H,19,22)(H,20,21)
• InChIKey: COUARAGGCWDXFU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.061131
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 1.7012912
• LogD (pH = 7.4): 1.6922715
• Log P: 1.7014146
• 摩尔折射率: 82.9384 cm^3
• 极化性: 32.14364 Å^3
• 极化表面积: 100.87 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: 3
• 质子供体: 3
• Log P: 0.5
• LOG S: -1.93
• 极化表面积: 100.87 Å^2
• 可自由旋转的化学键: 4