3-(2-hydroxyphenyl)-N-[1-(4-methylpyridin-2-yl)propyl]-1H-pyrazole-5-carboxamide

• ChemBase编号: 504641
• 分子式: C19H20N4O2
• 平均质量: 336.3877
• 单一同位素质量: 336.1586259
• SMILES: c1(cc(n[nH]1)c1c(O)cccc1)C(=O)NC(c1nccc(c1)C)CC
• Canonical SMILES: CCC(c1nccc(c1)C)NC(=O)c1[nH]nc(c1)c1ccccc1O
• InChI: InChI=1S/C19H20N4O2/c1-3-14(16-10-12(2)8-9-20-16)21-19(25)17-11-15(22-23-17)13-6-4-5-7-18(13)24/h4-11,14,24H,3H2,1-2H3,(H,21,25)(H,22,23)
• InChIKey: WWVNZXMPYNTFNH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.812427
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 3.116907
• LogD (pH = 7.4): 3.1768448
• Log P: 3.1942382
• 摩尔折射率: 96.3357 cm^3
• 极化性: 37.515038 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: 1.23
• LOG S: -0.82
• 极化表面积: 90.9 Å^2
• 可自由旋转的化学键: 5