N-{1-[1-(but-2-ynoyl)piperidin-4-yl]-1H-pyrazol-5-yl}-2,2-dimethylpropanamide

• ChemBase编号: 608509
• 分子式: C17H24N4O2
• 平均质量: 316.39806
• 单一同位素质量: 316.18992603
• SMILES: c1(n(ncc1)C1CCN(C(=O)C#CC)CC1)NC(=O)C(C)(C)C
• Canonical SMILES: CC#CC(=O)N1CCC(CC1)n1nccc1NC(=O)C(C)(C)C
• InChI: InChI=1S/C17H24N4O2/c1-5-6-15(22)20-11-8-13(9-12-20)21-14(7-10-18-21)19-16(23)17(2,3)4/h7,10,13H,8-9,11-12H2,1-4H3,(H,19,23)
• InChIKey: RPOIIZZWDOPMGP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[1-(but-2-ynoyl)piperidin-4-yl]-1H-pyrazol-5-yl}-2,2-dimethylpropanamide
• IUPAC传统名: N-{2-[1-(but-2-ynoyl)piperidin-4-yl]pyrazol-3-yl}-2,2-dimethylpropanamide
• 别名: N-{1-[1-(2-butynoyl)-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): 2.0230157
• LogD (pH = 7.4): 2.0230882
• Log P: 2.0230896
• 摩尔折射率: 101.1435 cm^3
• 极化性: 33.51638 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: 0.73
• LOG S: -5.24
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 4