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

• ChemBase编号: 613932
• 分子式: C15H16N4O2S
• 平均质量: 316.37814
• 单一同位素质量: 316.09939677
• SMILES: c1(noc(c1)C(C)C)C(=O)NCc1c(n[nH]c1)c1sccc1
• Canonical SMILES: O=C(c1noc(c1)C(C)C)NCc1c[nH]nc1c1cccs1
• InChI: InChI=1S/C15H16N4O2S/c1-9(2)12-6-11(19-21-12)15(20)16-7-10-8-17-18-14(10)13-4-3-5-22-13/h3-6,8-9H,7H2,1-2H3,(H,16,20)(H,17,18)
• InChIKey: JRPLZKRRCDSXAD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.244186
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.7238712
• LogD (pH = 7.4): 2.7238894
• Log P: 2.7238953
• 摩尔折射率: 85.2025 cm^3
• 极化性: 32.478523 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: 1.98
• LOG S: -3.19
• 极化表面积: 83.81 Å^2
• 可自由旋转的化学键: 5