N-[1-(1-{[4-(3-hydroxy-3-methylbut-1-yn-1-yl)phenyl]methyl}piperidin-4-yl)-1H-pyrazol-5-yl]cyclopropanecarboxamide

• ChemBase编号: 399543
• 分子式: C24H30N4O2
• 平均质量: 406.5206
• 单一同位素质量: 406.23687622
• SMILES: c1(n(ncc1)C1CCN(CC1)Cc1ccc(C#CC(O)(C)C)cc1)NC(=O)C1CC1
• Canonical SMILES: O=C(C1CC1)Nc1ccnn1C1CCN(CC1)Cc1ccc(cc1)C#CC(O)(C)C
• InChI: InChI=1S/C24H30N4O2/c1-24(2,30)13-9-18-3-5-19(6-4-18)17-27-15-11-21(12-16-27)28-22(10-14-25-28)26-23(29)20-7-8-20/h3-6,10,14,20-21,30H,7-8,11-12,15-17H2,1-2H3,(H,26,29)
• InChIKey: FACQMYKGJLMBEC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(1-{[4-(3-hydroxy-3-methylbut-1-yn-1-yl)phenyl]methyl}piperidin-4-yl)-1H-pyrazol-5-yl]cyclopropanecarboxamide
• IUPAC传统名: N-[2-(1-{[4-(3-hydroxy-3-methylbut-1-yn-1-yl)phenyl]methyl}piperidin-4-yl)pyrazol-3-yl]cyclopropanecarboxamide
• 别名: N-(1-{1-[4-(3-hydroxy-3-methyl-1-butyn-1-yl)benzyl]-4-piperidinyl}-1H-pyrazol-5-yl)cyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 13.256324
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.18392459
• LogD (pH = 7.4): 1.5728723
• Log P: 2.6628287
• 摩尔折射率: 128.0454 cm^3
• 极化性: 45.048782 Å^3
• 极化表面积: 70.39 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.4
• LOG S: -6.61
• 极化表面积: 70.39 Å^2
• 可自由旋转的化学键: 7