3-hydroxy-N-[1-(5-methyl-1-phenyl-1H-pyrazol-4-yl)ethyl]pyridine-2-carboxamide

• ChemBase编号: 424809
• 分子式: C18H18N4O2
• 平均质量: 322.36112
• 单一同位素质量: 322.14297584
• SMILES: c1(c(n(nc1)c1ccccc1)C)C(NC(=O)c1ncccc1O)C
• Canonical SMILES: CC(c1cnn(c1C)c1ccccc1)NC(=O)c1ncccc1O
• InChI: InChI=1S/C18H18N4O2/c1-12(21-18(24)17-16(23)9-6-10-19-17)15-11-20-22(13(15)2)14-7-4-3-5-8-14/h3-12,23H,1-2H3,(H,21,24)
• InChIKey: ZDXJMTDQNVFVIW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-hydroxy-N-[1-(5-methyl-1-phenyl-1H-pyrazol-4-yl)ethyl]pyridine-2-carboxamide
• IUPAC传统名: 3-hydroxy-N-[1-(5-methyl-1-phenylpyrazol-4-yl)ethyl]pyridine-2-carboxamide
• 别名: 3-hydroxy-N-[1-(5-methyl-1-phenyl-1H-pyrazol-4-yl)ethyl]pyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 7.5358524
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.984564
• LogD (pH = 7.4): 2.7571878
• Log P: 2.9886026
• 摩尔折射率: 92.0279 cm^3
• 极化性: 34.987076 Å^3
• 极化表面积: 80.04 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: 3.56
• LOG S: -4.59
• 极化表面积: 80.04 Å^2
• 可自由旋转的化学键: 4