2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[phenyl(pyridin-4-yl)methyl]acetamide

• ChemBase编号: 717898
• 分子式: C19H20N4O
• 平均质量: 320.3883
• 单一同位素质量: 320.16371128
• SMILES: c1(c([nH]nc1C)C)CC(=O)NC(c1ccncc1)c1ccccc1
• Canonical SMILES: O=C(Cc1c(C)[nH]nc1C)NC(c1ccncc1)c1ccccc1
• InChI: InChI=1S/C19H20N4O/c1-13-17(14(2)23-22-13)12-18(24)21-19(15-6-4-3-5-7-15)16-8-10-20-11-9-16/h3-11,19H,12H2,1-2H3,(H,21,24)(H,22,23)
• InChIKey: FMAPMPZYBCTAKS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[phenyl(pyridin-4-yl)methyl]acetamide
• IUPAC传统名: 2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[phenyl(pyridin-4-yl)methyl]acetamide
• 别名: 2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[phenyl(pyridin-4-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 12.920719
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.8445207
• LogD (pH = 7.4): 1.9522812
• Log P: 1.9538839
• 摩尔折射率: 94.2516 cm^3
• 极化性: 35.67284 Å^3
• 极化表面积: 70.67 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: 3
• 质子供体: 2
• Log P: 1.66
• LOG S: -1.65
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 5