N-[1-(1-{[5-(3-hydroxy-3-methylbut-1-yn-1-yl)thiophen-2-yl]methyl}piperidin-4-yl)-1H-pyrazol-5-yl]acetamide

• ChemBase编号: 671573
• 分子式: C20H26N4O2S
• 平均质量: 386.51104
• 单一同位素质量: 386.17764709
• SMILES: c1(n(ncc1)C1CCN(Cc2sc(C#CC(O)(C)C)cc2)CC1)NC(=O)C
• Canonical SMILES: CC(=O)Nc1ccnn1C1CCN(CC1)Cc1ccc(s1)C#CC(O)(C)C
• InChI: InChI=1S/C20H26N4O2S/c1-15(25)22-19-7-11-21-24(19)16-8-12-23(13-9-16)14-18-5-4-17(27-18)6-10-20(2,3)26/h4-5,7,11,16,26H,8-9,12-14H2,1-3H3,(H,22,25)
• InChIKey: GCMUGCLBNXTARS-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)thiophen-2-yl]methyl}piperidin-4-yl)-1H-pyrazol-5-yl]acetamide
• IUPAC传统名: N-[2-(1-{[5-(3-hydroxy-3-methylbut-1-yn-1-yl)thiophen-2-yl]methyl}piperidin-4-yl)pyrazol-3-yl]acetamide
• 别名: N-[1-(1-{[5-(3-hydroxy-3-methyl-1-butyn-1-yl)-2-thienyl]methyl}-4-piperidinyl)-1H-pyrazol-5-yl]acetamide

理论计算性质

Provided by Chembridge

• LOG S: -5.67
• 极化表面积: 70.39 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 2
• Log P: 0.69

JChem

• 摩尔折射率: 117.3202 cm^3
• 极化性: 40.773697 Å^3
• 极化表面积: 70.39 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 13.329856
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.7602393
• LogD (pH = 7.4): 1.0129908
• Log P: 1.9283532