3-cyclopropyl-N-[2-(2-oxopiperidin-1-yl)ethyl]-1H-pyrazole-5-carboxamide

• ChemBase编号: 498283
• 分子式: C14H20N4O2
• 平均质量: 276.3342
• 单一同位素质量: 276.1586259
• SMILES: c1(cc(n[nH]1)C1CC1)C(=O)NCCN1C(=O)CCCC1
• Canonical SMILES: O=C1CCCCN1CCNC(=O)c1[nH]nc(c1)C1CC1
• InChI: InChI=1S/C14H20N4O2/c19-13-3-1-2-7-18(13)8-6-15-14(20)12-9-11(16-17-12)10-4-5-10/h9-10H,1-8H2,(H,15,20)(H,16,17)
• InChIKey: BLNIPNQTTUGNQR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-cyclopropyl-N-[2-(2-oxopiperidin-1-yl)ethyl]-1H-pyrazole-5-carboxamide
• IUPAC传统名: 5-cyclopropyl-N-[2-(2-oxopiperidin-1-yl)ethyl]-2H-pyrazole-3-carboxamide
• 别名: 3-cyclopropyl-N-[2-(2-oxo-1-piperidinyl)ethyl]-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.715817
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.09990535
• LogD (pH = 7.4): 0.09798059
• Log P: 0.10002417
• 摩尔折射率: 75.3753 cm^3
• 极化性: 28.112707 Å^3
• 极化表面积: 78.09 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: 1.42
• LOG S: -3.05
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 5