3-(2-hydroxyphenyl)-N-{3-[methyl(phenyl)amino]propyl}-1H-pyrazole-5-carboxamide

• ChemBase编号: 598373
• 分子式: C20H22N4O2
• 平均质量: 350.41428
• 单一同位素质量: 350.17427596
• SMILES: c1(cc(n[nH]1)c1c(O)cccc1)C(=O)NCCCN(c1ccccc1)C
• Canonical SMILES: O=C(c1[nH]nc(c1)c1ccccc1O)NCCCN(c1ccccc1)C
• InChI: InChI=1S/C20H22N4O2/c1-24(15-8-3-2-4-9-15)13-7-12-21-20(26)18-14-17(22-23-18)16-10-5-6-11-19(16)25/h2-6,8-11,14,25H,7,12-13H2,1H3,(H,21,26)(H,22,23)
• InChIKey: JJSZAKWHQIZTSO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-hydroxyphenyl)-N-{3-[methyl(phenyl)amino]propyl}-1H-pyrazole-5-carboxamide
• IUPAC传统名: 5-(2-hydroxyphenyl)-N-{3-[methyl(phenyl)amino]propyl}-2H-pyrazole-3-carboxamide
• 别名: 3-(2-hydroxyphenyl)-N-{3-[methyl(phenyl)amino]propyl}-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 8.816772
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.7026281
• LogD (pH = 7.4): 2.9501772
• Log P: 2.970982
• 摩尔折射率: 103.7261 cm^3
• 极化性: 39.641945 Å^3
• 极化表面积: 81.25 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 1.74
• LOG S: -2.66
• 极化表面积: 81.25 Å^2
• 可自由旋转的化学键: 7