N-[2-hydroxy-2-(4-hydroxyphenyl)ethyl]-2-(1H-pyrazol-1-yl)benzamide

• ChemBase编号: 648770
• 分子式: C18H17N3O3
• 平均质量: 323.34588
• 单一同位素质量: 323.12699142
• SMILES: c1(c(n2nccc2)cccc1)C(=O)NCC(c1ccc(cc1)O)O
• Canonical SMILES: Oc1ccc(cc1)C(CNC(=O)c1ccccc1n1cccn1)O
• InChI: InChI=1S/C18H17N3O3/c22-14-8-6-13(7-9-14)17(23)12-19-18(24)15-4-1-2-5-16(15)21-11-3-10-20-21/h1-11,17,22-23H,12H2,(H,19,24)
• InChIKey: YQVWHPUWKAVKIC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.471603
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.9238511
• LogD (pH = 7.4): 1.920307
• Log P: 1.9239535
• 摩尔折射率: 90.9508 cm^3
• 极化性: 34.737103 Å^3
• 极化表面积: 87.38 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 1.61
• LOG S: -2.35
• 极化表面积: 87.38 Å^2
• 可自由旋转的化学键: 5