2-[4-(hydroxymethyl)phenyl]-N-methyl-N-{[4-(1H-pyrazol-1-yl)phenyl]methyl}acetamide

• ChemBase编号: 724298
• 分子式: C20H21N3O2
• 平均质量: 335.39964
• 单一同位素质量: 335.16337693
• SMILES: n1(nccc1)c1ccc(CN(C(=O)Cc2ccc(cc2)CO)C)cc1
• Canonical SMILES: OCc1ccc(cc1)CC(=O)N(Cc1ccc(cc1)n1cccn1)C
• InChI: InChI=1S/C20H21N3O2/c1-22(20(25)13-16-3-5-18(15-24)6-4-16)14-17-7-9-19(10-8-17)23-12-2-11-21-23/h2-12,24H,13-15H2,1H3
• InChIKey: XJANBNZQPWXSMR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(hydroxymethyl)phenyl]-N-methyl-N-{[4-(1H-pyrazol-1-yl)phenyl]methyl}acetamide
• IUPAC传统名: 2-[4-(hydroxymethyl)phenyl]-N-methyl-N-{[4-(pyrazol-1-yl)phenyl]methyl}acetamide
• 别名: 2-[4-(hydroxymethyl)phenyl]-N-methyl-N-[4-(1H-pyrazol-1-yl)benzyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.00748
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2942884
• LogD (pH = 7.4): 2.2943447
• Log P: 2.2943454
• 摩尔折射率: 98.7714 cm^3
• 极化性: 38.031208 Å^3
• 极化表面积: 58.36 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: 1
• Log P: 1.49
• LOG S: -2.92
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 6