N-(1-carbamoylcyclopentyl)-1-methyl-3-propyl-1H-pyrazole-5-carboxamide

• ChemBase编号: 854151
• 分子式: C14H22N4O2
• 平均质量: 278.35008
• 单一同位素质量: 278.17427596
• SMILES: c1(n(nc(c1)CCC)C)C(=O)NC1(C(=O)N)CCCC1
• Canonical SMILES: CCCc1cc(n(n1)C)C(=O)NC1(CCCC1)C(=O)N
• InChI: InChI=1S/C14H22N4O2/c1-3-6-10-9-11(18(2)17-10)12(19)16-14(13(15)20)7-4-5-8-14/h9H,3-8H2,1-2H3,(H2,15,20)(H,16,19)
• InChIKey: OTMHKHPLJVUPTP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.550374
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.92569715
• LogD (pH = 7.4): 0.9257866
• Log P: 0.92578775
• 摩尔折射率: 86.9932 cm^3
• 极化性: 28.751053 Å^3
• 极化表面积: 90.01 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: -0.21
• LOG S: -2.36
• 极化表面积: 90.01 Å^2
• 可自由旋转的化学键: 5