3-(3-hydroxy-3-methylbutyl)-N-{[2-(1H-pyrazol-1-yl)phenyl]methyl}benzamide

• ChemBase编号: 704012
• 分子式: C22H25N3O2
• 平均质量: 363.4528
• 单一同位素质量: 363.19467706
• SMILES: n1(nccc1)c1c(CNC(=O)c2cc(CCC(O)(C)C)ccc2)cccc1
• Canonical SMILES: O=C(c1cccc(c1)CCC(O)(C)C)NCc1ccccc1n1cccn1
• InChI: InChI=1S/C22H25N3O2/c1-22(2,27)12-11-17-7-5-9-18(15-17)21(26)23-16-19-8-3-4-10-20(19)25-14-6-13-24-25/h3-10,13-15,27H,11-12,16H2,1-2H3,(H,23,26)
• InChIKey: OTFKKLJKWJXGDK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.850779
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.5208287
• LogD (pH = 7.4): 3.5208848
• Log P: 3.5208857
• 摩尔折射率: 108.2363 cm^3
• 极化性: 41.428158 Å^3
• 极化表面积: 67.15 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: 2
• Log P: 3.2
• LOG S: -4.58
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 7