N-(1-{1-[5-(3-hydroxy-3-methylbut-1-yn-1-yl)furan-2-carbonyl]piperidin-4-yl}-1H-pyrazol-5-yl)-2,2-dimethylpropanamide

• ChemBase编号: 423479
• 分子式: C23H30N4O4
• 平均质量: 426.5087
• 单一同位素质量: 426.22670546
• SMILES: c1(n(ncc1)C1CCN(C(=O)c2oc(C#CC(O)(C)C)cc2)CC1)NC(=O)C(C)(C)C
• Canonical SMILES: O=C(c1ccc(o1)C#CC(O)(C)C)N1CCC(CC1)n1nccc1NC(=O)C(C)(C)C
• InChI: InChI=1S/C23H30N4O4/c1-22(2,3)21(29)25-19-9-13-24-27(19)16-10-14-26(15-11-16)20(28)18-7-6-17(31-18)8-12-23(4,5)30/h6-7,9,13,16,30H,10-11,14-15H2,1-5H3,(H,25,29)
• InChIKey: NWRGHXZHPRIABP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{1-[5-(3-hydroxy-3-methylbut-1-yn-1-yl)furan-2-carbonyl]piperidin-4-yl}-1H-pyrazol-5-yl)-2,2-dimethylpropanamide
• IUPAC传统名: N-(2-{1-[5-(3-hydroxy-3-methylbut-1-yn-1-yl)furan-2-carbonyl]piperidin-4-yl}pyrazol-3-yl)-2,2-dimethylpropanamide
• 别名: N-(1-{1-[5-(3-hydroxy-3-methyl-1-butyn-1-yl)-2-furoyl]-4-piperidinyl}-1H-pyrazol-5-yl)-2,2-dimethylpropanamide

理论计算性质

JChem

• Acid pKa: 13.1680975
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.0193384
• LogD (pH = 7.4): 2.0194106
• Log P: 2.0194123
• 摩尔折射率: 126.9461 cm^3
• 极化性: 44.09317 Å^3
• 极化表面积: 100.6 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 0.09
• LOG S: -7.22
• 极化表面积: 100.6 Å^2
• 可自由旋转的化学键: 6