N-(3-ethyl-4-methyl-1-phenyl-1H-pyrazol-5-yl)-2-methoxypyridine-3-carboxamide

• ChemBase编号: 742800
• 分子式: C19H20N4O2
• 平均质量: 336.3877
• 单一同位素质量: 336.1586259
• SMILES: c1(n(nc(c1C)CC)c1ccccc1)NC(=O)c1c(nccc1)OC
• Canonical SMILES: CCc1nn(c(c1C)NC(=O)c1cccnc1OC)c1ccccc1
• InChI: InChI=1S/C19H20N4O2/c1-4-16-13(2)17(23(22-16)14-9-6-5-7-10-14)21-18(24)15-11-8-12-20-19(15)25-3/h5-12H,4H2,1-3H3,(H,21,24)
• InChIKey: KRQVBANDIONNGH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.359991
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.8044508
• LogD (pH = 7.4): 3.804674
• Log P: 3.8046813
• 摩尔折射率: 98.0859 cm^3
• 极化性: 37.007587 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: 3.16
• LOG S: -4.35
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 5