3-(4-hydroxyphenyl)-N-[(4-methylphenyl)(pyridin-4-yl)methyl]-1H-pyrazole-5-carboxamide

• ChemBase编号: 787684
• 分子式: C23H20N4O2
• 平均质量: 384.4305
• 单一同位素质量: 384.1586259
• SMILES: c1(cc(n[nH]1)c1ccc(cc1)O)C(=O)NC(c1ccc(cc1)C)c1ccncc1
• Canonical SMILES: Cc1ccc(cc1)C(c1ccncc1)NC(=O)c1[nH]nc(c1)c1ccc(cc1)O
• InChI: InChI=1S/C23H20N4O2/c1-15-2-4-17(5-3-15)22(18-10-12-24-13-11-18)25-23(29)21-14-20(26-27-21)16-6-8-19(28)9-7-16/h2-14,22,28H,1H3,(H,25,29)(H,26,27)
• InChIKey: KVKJSOFEKLNFOQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.143609
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 3.6993191
• LogD (pH = 7.4): 3.7964807
• Log P: 3.8057199
• 摩尔折射率: 112.1228 cm^3
• 极化性: 43.427746 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: 2.65
• LOG S: -2.39
• 极化表面积: 90.9 Å^2
• 可自由旋转的化学键: 5