3-(2-hydroxyphenyl)-N-methyl-N-(quinolin-2-ylmethyl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 667143
• 分子式: C21H18N4O2
• 平均质量: 358.39322
• 单一同位素质量: 358.14297584
• SMILES: c1(cc(n[nH]1)c1c(O)cccc1)C(=O)N(Cc1nc2c(cc1)cccc2)C
• Canonical SMILES: CN(C(=O)c1[nH]nc(c1)c1ccccc1O)Cc1ccc2c(n1)cccc2
• InChI: InChI=1S/C21H18N4O2/c1-25(13-15-11-10-14-6-2-4-8-17(14)22-15)21(27)19-12-18(23-24-19)16-7-3-5-9-20(16)26/h2-12,26H,13H2,1H3,(H,23,24)
• InChIKey: OOUUOPAASMFZHV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-hydroxyphenyl)-N-methyl-N-(quinolin-2-ylmethyl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: 5-(2-hydroxyphenyl)-N-methyl-N-(quinolin-2-ylmethyl)-2H-pyrazole-3-carboxamide
• 别名: 3-(2-hydroxyphenyl)-N-methyl-N-(2-quinolinylmethyl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 8.802725
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.183739
• LogD (pH = 7.4): 3.1717918
• Log P: 3.1885333
• 摩尔折射率: 103.2515 cm^3
• 极化性: 41.459904 Å^3
• 极化表面积: 82.11 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: 4
• 质子供体: 2
• Log P: 0.85
• LOG S: -1.96
• 极化表面积: 82.11 Å^2
• 可自由旋转的化学键: 4