N-{1-[1-(cyclopent-1-ene-1-carbonyl)piperidin-4-yl]-1H-pyrazol-5-yl}-2,2-dimethylpropanamide

• ChemBase编号: 374618
• 分子式: C19H28N4O2
• 平均质量: 344.45122
• 单一同位素质量: 344.22122616
• SMILES: c1(n(ncc1)C1CCN(C(=O)C2=CCCC2)CC1)NC(=O)C(C)(C)C
• Canonical SMILES: O=C(C(C)(C)C)Nc1ccnn1C1CCN(CC1)C(=O)C1=CCCC1
• InChI: InChI=1S/C19H28N4O2/c1-19(2,3)18(25)21-16-8-11-20-23(16)15-9-12-22(13-10-15)17(24)14-6-4-5-7-14/h6,8,11,15H,4-5,7,9-10,12-13H2,1-3H3,(H,21,25)
• InChIKey: KAMBTCPNILQOMW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[1-(cyclopent-1-ene-1-carbonyl)piperidin-4-yl]-1H-pyrazol-5-yl}-2,2-dimethylpropanamide
• IUPAC传统名: N-{2-[1-(cyclopent-1-ene-1-carbonyl)piperidin-4-yl]pyrazol-3-yl}-2,2-dimethylpropanamide
• 别名: N-{1-[1-(1-cyclopenten-1-ylcarbonyl)-4-piperidinyl]-1H-pyrazol-5-yl}-2,2-dimethylpropanamide

理论计算性质

JChem

• Acid pKa: 13.3784485
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3005898
• LogD (pH = 7.4): 2.300664
• Log P: 2.3006654
• 摩尔折射率: 109.9795 cm^3
• 极化性: 37.316315 Å^3
• 极化表面积: 67.23 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: 4
• 质子供体: 1
• Log P: 1.87
• LOG S: -5.26
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 4