4-methyl-N-{1-[5-methyl-1-(pyridin-2-yl)-1H-pyrazol-4-yl]ethyl}-1,3-oxazole-5-carboxamide

• ChemBase编号: 838597
• 分子式: C16H17N5O2
• 平均质量: 311.33848
• 单一同位素质量: 311.13822481
• SMILES: c1(c(n(nc1)c1ncccc1)C)C(NC(=O)c1c(nco1)C)C
• Canonical SMILES: CC(c1cnn(c1C)c1ccccn1)NC(=O)c1ocnc1C
• InChI: InChI=1S/C16H17N5O2/c1-10(20-16(22)15-11(2)18-9-23-15)13-8-19-21(12(13)3)14-6-4-5-7-17-14/h4-10H,1-3H3,(H,20,22)
• InChIKey: MOBKTDNQEIOYHY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-N-{1-[5-methyl-1-(pyridin-2-yl)-1H-pyrazol-4-yl]ethyl}-1,3-oxazole-5-carboxamide
• IUPAC传统名: 4-methyl-N-{1-[5-methyl-1-(pyridin-2-yl)pyrazol-4-yl]ethyl}-1,3-oxazole-5-carboxamide
• 别名: 4-methyl-N-{1-[5-methyl-1-(2-pyridinyl)-1H-pyrazol-4-yl]ethyl}-1,3-oxazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 12.103853
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.8439109
• LogD (pH = 7.4): 0.8440287
• Log P: 0.84403795
• 摩尔折射率: 85.9109 cm^3
• 极化性: 31.502014 Å^3
• 极化表面积: 85.84 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: 6
• 质子供体: 1
• Log P: 1.08
• LOG S: -4.45
• 极化表面积: 85.84 Å^2
• 可自由旋转的化学键: 4