N-(1-cyclopentyl-1H-pyrazol-5-yl)azocane-1-carboxamide

• ChemBase编号: 548464
• 分子式: C16H26N4O
• 平均质量: 290.40384
• 单一同位素质量: 290.21066147
• SMILES: c1(NC(=O)N2CCCCCCC2)n(ncc1)C1CCCC1
• Canonical SMILES: O=C(N1CCCCCCC1)Nc1ccnn1C1CCCC1
• InChI: InChI=1S/C16H26N4O/c21-16(19-12-6-2-1-3-7-13-19)18-15-10-11-17-20(15)14-8-4-5-9-14/h10-11,14H,1-9,12-13H2,(H,18,21)
• InChIKey: PJRSMCQZQCUDBS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-cyclopentyl-1H-pyrazol-5-yl)azocane-1-carboxamide
• IUPAC传统名: N-(2-cyclopentylpyrazol-3-yl)azocane-1-carboxamide
• 别名: N-(1-cyclopentyl-1H-pyrazol-5-yl)azocane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.216579
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.936057
• LogD (pH = 7.4): 2.9361176
• Log P: 2.936119
• 摩尔折射率: 95.305 cm^3
• 极化性: 31.875584 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.16
• LOG S: -4.02
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 2