3-[({2-methyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl}amino)methyl]-1,2,4-oxadiazole-5-carboxamide

• ChemBase编号: 591024
• 分子式: C17H15N7O2
• 平均质量: 349.3467
• 单一同位素质量: 349.12872276
• SMILES: n12c(nc(cc1NCc1nc(on1)C(=O)N)c1ccccc1)cc(n2)C
• Canonical SMILES: Cc1nn2c(c1)nc(cc2NCc1noc(n1)C(=O)N)c1ccccc1
• InChI: InChI=1S/C17H15N7O2/c1-10-7-15-20-12(11-5-3-2-4-6-11)8-14(24(15)22-10)19-9-13-21-17(16(18)25)26-23-13/h2-8,19H,9H2,1H3,(H2,18,25)
• InChIKey: AIECJKZGWSGSTN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[({2-methyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl}amino)methyl]-1,2,4-oxadiazole-5-carboxamide
• IUPAC传统名: 3-[({2-methyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl}amino)methyl]-1,2,4-oxadiazole-5-carboxamide
• 别名: 3-{[(2-methyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)amino]methyl}-1,2,4-oxadiazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 11.14299
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.7095191
• LogD (pH = 7.4): 1.7097871
• Log P: 1.7098422
• 摩尔折射率: 105.8714 cm^3
• 极化性: 35.646587 Å^3
• 极化表面积: 124.23 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: 6
• 质子供体: 2
• Log P: 1.3
• LOG S: -2.86
• 极化表面积: 124.23 Å^2
• 可自由旋转的化学键: 5