3-(2-hydroxyphenyl)-N-[(4-phenyl-1,3-thiazol-2-yl)methyl]-1H-pyrazole-5-carboxamide

• ChemBase编号: 772672
• 分子式: C20H16N4O2S
• 平均质量: 376.43164
• 单一同位素质量: 376.09939677
• SMILES: c1(cc(n[nH]1)c1c(O)cccc1)C(=O)NCc1nc(cs1)c1ccccc1
• Canonical SMILES: O=C(c1[nH]nc(c1)c1ccccc1O)NCc1scc(n1)c1ccccc1
• InChI: InChI=1S/C20H16N4O2S/c25-18-9-5-4-8-14(18)15-10-16(24-23-15)20(26)21-11-19-22-17(12-27-19)13-6-2-1-3-7-13/h1-10,12,25H,11H2,(H,21,26)(H,23,24)
• InChIKey: VUQAOWFIKQBZBZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-hydroxyphenyl)-N-[(4-phenyl-1,3-thiazol-2-yl)methyl]-1H-pyrazole-5-carboxamide
• IUPAC传统名: 5-(2-hydroxyphenyl)-N-[(4-phenyl-1,3-thiazol-2-yl)methyl]-2H-pyrazole-3-carboxamide
• 别名: 3-(2-hydroxyphenyl)-N-[(4-phenyl-1,3-thiazol-2-yl)methyl]-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 8.813544
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 3.4905295
• LogD (pH = 7.4): 3.474483
• Log P: 3.4907658
• 摩尔折射率: 104.2553 cm^3
• 极化性: 41.69573 Å^3
• 极化表面积: 90.9 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: 2.08
• LOG S: -3.14
• 极化表面积: 90.9 Å^2
• 可自由旋转的化学键: 5