3-(3-hydroxy-3-methylbut-1-yn-1-yl)-N-methyl-N-[(5-phenyl-1H-pyrazol-4-yl)methyl]benzamide

• ChemBase编号: 492039
• 分子式: C23H23N3O2
• 平均质量: 373.44762
• 单一同位素质量: 373.17902699
• SMILES: c1(c([nH]nc1)c1ccccc1)CN(C(=O)c1cc(C#CC(O)(C)C)ccc1)C
• Canonical SMILES: CN(C(=O)c1cccc(c1)C#CC(O)(C)C)Cc1cn[nH]c1c1ccccc1
• InChI: InChI=1S/C23H23N3O2/c1-23(2,28)13-12-17-8-7-11-19(14-17)22(27)26(3)16-20-15-24-25-21(20)18-9-5-4-6-10-18/h4-11,14-15,28H,16H2,1-3H3,(H,24,25)
• InChIKey: SHCLAYWYXVOFPH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.478158
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.2706692
• LogD (pH = 7.4): 3.2707312
• Log P: 3.2707677
• 摩尔折射率: 109.7483 cm^3
• 极化性: 42.922268 Å^3
• 极化表面积: 69.22 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: 3
• 质子供体: 2
• Log P: 2.21
• LOG S: -3.81
• 极化表面积: 69.22 Å^2
• 可自由旋转的化学键: 6