3-(4-hydroxyphenyl)-N-[(1-propyl-1H-pyrazol-4-yl)methyl]benzamide

• ChemBase编号: 342936
• 分子式: C20H21N3O2
• 平均质量: 335.39964
• 单一同位素质量: 335.16337693
• SMILES: n1n(cc(c1)CNC(=O)c1cc(c2ccc(cc2)O)ccc1)CCC
• Canonical SMILES: CCCn1ncc(c1)CNC(=O)c1cccc(c1)c1ccc(cc1)O
• InChI: InChI=1S/C20H21N3O2/c1-2-10-23-14-15(13-22-23)12-21-20(25)18-5-3-4-17(11-18)16-6-8-19(24)9-7-16/h3-9,11,13-14,24H,2,10,12H2,1H3,(H,21,25)
• InChIKey: UWTJESFVAOQULO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-hydroxyphenyl)-N-[(1-propyl-1H-pyrazol-4-yl)methyl]benzamide
• IUPAC传统名: 3-(4-hydroxyphenyl)-N-[(1-propylpyrazol-4-yl)methyl]benzamide
• 别名: 4'-hydroxy-N-[(1-propyl-1H-pyrazol-4-yl)methyl]biphenyl-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.861894
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.4227917
• LogD (pH = 7.4): 3.421397
• Log P: 3.4228857
• 摩尔折射率: 109.9388 cm^3
• 极化性: 38.40367 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: 3.29
• LOG S: -3.88
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 6