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

• ChemBase编号: 411173
• 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)NCC(N(c1ccccc1)C)C
• Canonical SMILES: CC(N(c1ccccc1)C)CNC(=O)c1[nH]nc(c1)c1ccccc1O
• InChI: InChI=1S/C20H22N4O2/c1-14(24(2)15-8-4-3-5-9-15)13-21-20(26)18-12-17(22-23-18)16-10-6-7-11-19(16)25/h3-12,14,25H,13H2,1-2H3,(H,21,26)(H,22,23)
• InChIKey: AZBXQPOZDZHNJX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.816068
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 3.2837446
• LogD (pH = 7.4): 3.3108306
• Log P: 3.3275974
• 摩尔折射率: 103.2795 cm^3
• 极化性: 39.64174 Å^3
• 极化表面积: 81.25 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 1.76
• LOG S: -2.68
• 极化表面积: 81.25 Å^2
• 可自由旋转的化学键: 6