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

• ChemBase编号: 623191
• 分子式: C22H25N3O2
• 平均质量: 363.4528
• 单一同位素质量: 363.19467706
• SMILES: n1c(cc([nH]1)CNC(=O)c1cc(CCC(O)(C)C)ccc1)c1ccccc1
• Canonical SMILES: O=C(c1cccc(c1)CCC(O)(C)C)NCc1[nH]nc(c1)c1ccccc1
• InChI: InChI=1S/C22H25N3O2/c1-22(2,27)12-11-16-7-6-10-18(13-16)21(26)23-15-19-14-20(25-24-19)17-8-4-3-5-9-17/h3-10,13-14,27H,11-12,15H2,1-2H3,(H,23,26)(H,24,25)
• InChIKey: JCNNRGUYIQODAW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.04972
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 3.692198
• LogD (pH = 7.4): 3.692326
• Log P: 3.692328
• 摩尔折射率: 108.2037 cm^3
• 极化性: 42.119457 Å^3
• 极化表面积: 78.01 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: 3
• 质子供体: 3
• Log P: 3.31
• LOG S: -4.68
• 极化表面积: 78.01 Å^2
• 可自由旋转的化学键: 7