N-{[5-(furan-2-yl)-1,2-oxazol-3-yl]methyl}-1-methyl-3-(propan-2-yl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 819232
• 分子式: C16H18N4O3
• 平均质量: 314.33912
• 单一同位素质量: 314.13789046
• SMILES: c1(n(nc(c1)C(C)C)C)C(=O)NCc1cc(on1)c1occc1
• Canonical SMILES: O=C(c1cc(nn1C)C(C)C)NCc1noc(c1)c1ccco1
• InChI: InChI=1S/C16H18N4O3/c1-10(2)12-8-13(20(3)18-12)16(21)17-9-11-7-15(23-19-11)14-5-4-6-22-14/h4-8,10H,9H2,1-3H3,(H,17,21)
• InChIKey: PXMGZTIFFVKFLM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[5-(furan-2-yl)-1,2-oxazol-3-yl]methyl}-1-methyl-3-(propan-2-yl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-{[5-(furan-2-yl)-1,2-oxazol-3-yl]methyl}-5-isopropyl-2-methylpyrazole-3-carboxamide
• 别名: N-{[5-(2-furyl)isoxazol-3-yl]methyl}-3-isopropyl-1-methyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.135141
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.568203
• LogD (pH = 7.4): 1.5682782
• Log P: 1.5682791
• 摩尔折射率: 95.5439 cm^3
• 极化性: 32.455315 Å^3
• 极化表面积: 86.09 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: 5
• 质子供体: 1
• Log P: 2.17
• LOG S: -3.35
• 极化表面积: 86.09 Å^2
• 可自由旋转的化学键: 5