N-{[5-(furan-2-yl)-1,2-oxazol-3-yl]methyl}-1-methyl-1H-pyrazolo[1,5-a]imidazole-7-carboxamide

• ChemBase编号: 425129
• 分子式: C15H13N5O3
• 平均质量: 311.29542
• 单一同位素质量: 311.1018393
• SMILES: c1(c2n(nc1)ccn2C)C(=O)NCc1cc(on1)c1occc1
• Canonical SMILES: O=C(c1cnn2c1n(C)cc2)NCc1noc(c1)c1ccco1
• InChI: InChI=1S/C15H13N5O3/c1-19-4-5-20-15(19)11(9-17-20)14(21)16-8-10-7-13(23-18-10)12-3-2-6-22-12/h2-7,9H,8H2,1H3,(H,16,21)
• InChIKey: ZKYZSJUOGUXBEG-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-1H-pyrazolo[1,5-a]imidazole-7-carboxamide
• IUPAC传统名: N-{[5-(furan-2-yl)-1,2-oxazol-3-yl]methyl}-1-methylpyrazolo[1,5-a]imidazole-7-carboxamide
• 别名: N-{[5-(2-furyl)isoxazol-3-yl]methyl}-1-methyl-1H-imidazo[1,2-b]pyrazole-7-carboxamide

理论计算性质

JChem

• Acid pKa: 12.960588
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.95762134
• LogD (pH = 7.4): 0.95762056
• Log P: 0.95762163
• 摩尔折射率: 91.5634 cm^3
• 极化性: 30.886246 Å^3
• 极化表面积: 90.5 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: 5
• 质子供体: 1
• Log P: 0.58
• LOG S: -1.96
• 极化表面积: 90.5 Å^2
• 可自由旋转的化学键: 4