N-{[5-(furan-2-yl)-1,2-oxazol-3-yl]methyl}-7-methylpyrazolo[1,5-a]pyrimidine-6-carboxamide

• ChemBase编号: 440233
• 分子式: C16H13N5O3
• 平均质量: 323.30612
• 单一同位素质量: 323.1018393
• SMILES: c1(c(n2c(nc1)ccn2)C)C(=O)NCc1cc(on1)c1occc1
• Canonical SMILES: O=C(c1cnc2n(c1C)ncc2)NCc1noc(c1)c1ccco1
• InChI: InChI=1S/C16H13N5O3/c1-10-12(9-17-15-4-5-19-21(10)15)16(22)18-8-11-7-14(24-20-11)13-3-2-6-23-13/h2-7,9H,8H2,1H3,(H,18,22)
• InChIKey: LQSNEYABFSNJJX-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}-7-methylpyrazolo[1,5-a]pyrimidine-6-carboxamide
• IUPAC传统名: N-{[5-(furan-2-yl)-1,2-oxazol-3-yl]methyl}-7-methylpyrazolo[1,5-a]pyrimidine-6-carboxamide
• 别名: N-{[5-(2-furyl)isoxazol-3-yl]methyl}-7-methylpyrazolo[1,5-a]pyrimidine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 13.422366
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.7247755
• LogD (pH = 7.4): 0.724813
• Log P: 0.7248138
• 摩尔折射率: 95.8354 cm^3
• 极化性: 32.27969 Å^3
• 极化表面积: 98.46 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: 1.92
• LOG S: -3.2
• 极化表面积: 98.46 Å^2
• 可自由旋转的化学键: 4