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

• ChemBase编号: 355991
• 分子式: C15H16N4O2S
• 平均质量: 316.37814
• 单一同位素质量: 316.09939677
• SMILES: c1(C(=O)NCc2c(n[nH]c2)c2sccc2)c(onc1CC)C
• Canonical SMILES: CCc1noc(c1C(=O)NCc1c[nH]nc1c1cccs1)C
• InChI: InChI=1S/C15H16N4O2S/c1-3-11-13(9(2)21-19-11)15(20)16-7-10-8-17-18-14(10)12-5-4-6-22-12/h4-6,8H,3,7H2,1-2H3,(H,16,20)(H,17,18)
• InChIKey: PMNMRUOVPKJTBD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.096324
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.2824247
• LogD (pH = 7.4): 2.2824545
• Log P: 2.2824557
• 摩尔折射率: 85.7973 cm^3
• 极化性: 32.39793 Å^3
• 极化表面积: 83.81 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: 2
• Log P: 2.31
• LOG S: -3.47
• 极化表面积: 83.81 Å^2
• 可自由旋转的化学键: 5