N-{[5-(furan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}-2,7-dimethylpyrazolo[1,5-a]pyrimidine-5-carboxamide

• ChemBase编号: 334875
• 分子式: C16H14N6O3
• 平均质量: 338.32076
• 单一同位素质量: 338.11273834
• SMILES: c12n(nc(c2)C)c(cc(n1)C(=O)NCc1nc(on1)c1occc1)C
• Canonical SMILES: Cc1nn2c(c1)nc(cc2C)C(=O)NCc1noc(n1)c1ccco1
• InChI: InChI=1S/C16H14N6O3/c1-9-6-14-18-11(7-10(2)22(14)20-9)15(23)17-8-13-19-16(25-21-13)12-4-3-5-24-12/h3-7H,8H2,1-2H3,(H,17,23)
• InChIKey: TZRTWCFRWDNBEP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[5-(furan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}-2,7-dimethylpyrazolo[1,5-a]pyrimidine-5-carboxamide
• IUPAC传统名: N-{[5-(furan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}-2,7-dimethylpyrazolo[1,5-a]pyrimidine-5-carboxamide
• 别名: N-{[5-(2-furyl)-1,2,4-oxadiazol-3-yl]methyl}-2,7-dimethylpyrazolo[1,5-a]pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.740823
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6257712
• LogD (pH = 7.4): 1.6259586
• Log P: 1.6259612
• 摩尔折射率: 109.3498 cm^3
• 极化性: 32.56321 Å^3
• 极化表面积: 111.35 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: 7
• 质子供体: 1
• Log P: 0.96
• LOG S: -2.49
• 极化表面积: 111.35 Å^2
• 可自由旋转的化学键: 4