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

• ChemBase编号: 626187
• 分子式: C19H20N4O2
• 平均质量: 336.3877
• 单一同位素质量: 336.1586259
• SMILES: c1(c(n(nc1)c1ccccc1)C)C(NC(=O)c1cc(ncc1)OC)C
• Canonical SMILES: COc1nccc(c1)C(=O)NC(c1cnn(c1C)c1ccccc1)C
• InChI: InChI=1S/C19H20N4O2/c1-13(22-19(24)15-9-10-20-18(11-15)25-3)17-12-21-23(14(17)2)16-7-5-4-6-8-16/h4-13H,1-3H3,(H,22,24)
• InChIKey: STZJDHHJNNBHNQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.797241
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6929827
• LogD (pH = 7.4): 2.6931024
• Log P: 2.693104
• 摩尔折射率: 97.1957 cm^3
• 极化性: 36.896187 Å^3
• 极化表面积: 69.04 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: 1
• Log P: 2.71
• LOG S: -3.97
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 5