N-{[1-(pyrrolidin-1-yl)cyclopentyl]methyl}-1H-pyrazole-4-carboxamide

• ChemBase编号: 720603
• 分子式: C14H22N4O
• 平均质量: 262.35068
• 单一同位素质量: 262.17936134
• SMILES: c1(C(=O)NCC2(N3CCCC3)CCCC2)c[nH]nc1
• Canonical SMILES: O=C(c1c[nH]nc1)NCC1(CCCC1)N1CCCC1
• InChI: InChI=1S/C14H22N4O/c19-13(12-9-16-17-10-12)15-11-14(5-1-2-6-14)18-7-3-4-8-18/h9-10H,1-8,11H2,(H,15,19)(H,16,17)
• InChIKey: JUGUVCKKIZGLDG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(pyrrolidin-1-yl)cyclopentyl]methyl}-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-{[1-(pyrrolidin-1-yl)cyclopentyl]methyl}-1H-pyrazole-4-carboxamide
• 别名: N-[(1-pyrrolidin-1-ylcyclopentyl)methyl]-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 9.196538
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -2.2588696
• LogD (pH = 7.4): -0.8100513
• Log P: 0.45656422
• 摩尔折射率: 75.5834 cm^3
• 极化性: 28.464884 Å^3
• 极化表面积: 61.02 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: 2
• Log P: 1.16
• LOG S: -2.1
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 4