3-(4-hydroxyphenyl)-N-(thiophen-2-ylmethyl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 461937
• 分子式: C15H13N3O2S
• 平均质量: 299.34762
• 单一同位素质量: 299.07284767
• SMILES: c1(cc(n[nH]1)c1ccc(cc1)O)C(=O)NCc1sccc1
• Canonical SMILES: Oc1ccc(cc1)c1n[nH]c(c1)C(=O)NCc1cccs1
• InChI: InChI=1S/C15H13N3O2S/c19-11-5-3-10(4-6-11)13-8-14(18-17-13)15(20)16-9-12-2-1-7-21-12/h1-8,19H,9H2,(H,16,20)(H,17,18)
• InChIKey: WVYAFSOFGMDIEV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-hydroxyphenyl)-N-(thiophen-2-ylmethyl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: 5-(4-hydroxyphenyl)-N-(thiophen-2-ylmethyl)-2H-pyrazole-3-carboxamide
• 别名: 3-(4-hydroxyphenyl)-N-(2-thienylmethyl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.147259
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 2.6384935
• LogD (pH = 7.4): 2.630999
• Log P: 2.638612
• 摩尔折射率: 81.8456 cm^3
• 极化性: 31.610603 Å^3
• 极化表面积: 78.01 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 1.33
• LOG S: -1.94
• 极化表面积: 78.01 Å^2
• 可自由旋转的化学键: 4