N-(1-carbamoylcyclopentyl)-3-(3-fluorophenyl)-1H-pyrazole-4-carboxamide

• ChemBase编号: 838935
• 分子式: C16H17FN4O2
• 平均质量: 316.3301832
• 单一同位素质量: 316.13355402
• SMILES: c1(C(=O)NC2(C(=O)N)CCCC2)c(n[nH]c1)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)c1n[nH]cc1C(=O)NC1(CCCC1)C(=O)N
• InChI: InChI=1S/C16H17FN4O2/c17-11-5-3-4-10(8-11)13-12(9-19-21-13)14(22)20-16(15(18)23)6-1-2-7-16/h3-5,8-9H,1-2,6-7H2,(H2,18,23)(H,19,21)(H,20,22)
• InChIKey: OLFPDZYQLHDGCI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.608106
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 1.7813569
• LogD (pH = 7.4): 1.778752
• Log P: 1.7814136
• 摩尔折射率: 83.0609 cm^3
• 极化性: 32.137615 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: 0.67
• LOG S: -2.08
• 极化表面积: 100.87 Å^2
• 可自由旋转的化学键: 4