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

• ChemBase编号: 379171
• 分子式: C20H19N3O2S
• 平均质量: 365.44876
• 单一同位素质量: 365.11979786
• SMILES: c1(c(CNC(=O)c2ccc(C#CC(O)(C)C)cc2)cn[nH]1)c1sccc1
• Canonical SMILES: O=C(c1ccc(cc1)C#CC(O)(C)C)NCc1cn[nH]c1c1cccs1
• InChI: InChI=1S/C20H19N3O2S/c1-20(2,25)10-9-14-5-7-15(8-6-14)19(24)21-12-16-13-22-23-18(16)17-4-3-11-26-17/h3-8,11,13,25H,12H2,1-2H3,(H,21,24)(H,22,23)
• InChIKey: BPIQBGLUTWMECJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3-hydroxy-3-methylbut-1-yn-1-yl)-N-{[5-(thiophen-2-yl)-1H-pyrazol-4-yl]methyl}benzamide
• IUPAC传统名: 4-(3-hydroxy-3-methylbut-1-yn-1-yl)-N-{[3-(thiophen-2-yl)-2H-pyrazol-4-yl]methyl}benzamide
• 别名: 4-(3-hydroxy-3-methylbut-1-yn-1-yl)-N-{[5-(2-thienyl)-1H-pyrazol-4-yl]methyl}benzamide

理论计算性质

JChem

• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 9.562198
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 2.824159
• LogD (pH = 7.4): 2.8213332
• Log P: 2.8242397
• 摩尔折射率: 101.7415 cm^3
• 极化性: 39.720787 Å^3
• 极化表面积: 78.01 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 6
• 质子受体: 3
• 质子供体: 3
• Log P: 2.16
• LOG S: -3.71
• 极化表面积: 78.01 Å^2