4-(hydroxymethyl)-N-[1-phenyl-2-(1H-pyrazol-1-yl)ethyl]benzamide

• ChemBase编号: 772359
• 分子式: C19H19N3O2
• 平均质量: 321.37306
• 单一同位素质量: 321.14772686
• SMILES: C(=O)(NC(Cn1nccc1)c1ccccc1)c1ccc(cc1)CO
• Canonical SMILES: OCc1ccc(cc1)C(=O)NC(c1ccccc1)Cn1cccn1
• InChI: InChI=1S/C19H19N3O2/c23-14-15-7-9-17(10-8-15)19(24)21-18(13-22-12-4-11-20-22)16-5-2-1-3-6-16/h1-12,18,23H,13-14H2,(H,21,24)
• InChIKey: KUIKZDZHXRCALV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(hydroxymethyl)-N-[1-phenyl-2-(1H-pyrazol-1-yl)ethyl]benzamide
• IUPAC传统名: 4-(hydroxymethyl)-N-[1-phenyl-2-(pyrazol-1-yl)ethyl]benzamide
• 别名: 4-(hydroxymethyl)-N-[1-phenyl-2-(1H-pyrazol-1-yl)ethyl]benzamide

理论计算性质

JChem

• Acid pKa: 14.620994
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.2939024
• LogD (pH = 7.4): 2.2940319
• Log P: 2.2940335
• 摩尔折射率: 104.1242 cm^3
• 极化性: 35.28952 Å^3
• 极化表面积: 67.15 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: 2.11
• LOG S: -3.35
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 6