3-chloro-N-{[5-(furan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}-6-methylpyrazolo[1,5-a]pyrimidine-2-carboxamide

• ChemBase编号: 397924
• 分子式: C15H11ClN6O3
• 平均质量: 358.73924
• 单一同位素质量: 358.05811592
• SMILES: c12n(nc(c1Cl)C(=O)NCc1nc(on1)c1occc1)cc(cn2)C
• Canonical SMILES: Cc1cnc2n(c1)nc(c2Cl)C(=O)NCc1noc(n1)c1ccco1
• InChI: InChI=1S/C15H11ClN6O3/c1-8-5-17-13-11(16)12(20-22(13)7-8)14(23)18-6-10-19-15(25-21-10)9-3-2-4-24-9/h2-5,7H,6H2,1H3,(H,18,23)
• InChIKey: CWKJISRYAULIDD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-chloro-N-{[5-(furan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}-6-methylpyrazolo[1,5-a]pyrimidine-2-carboxamide
• IUPAC传统名: 3-chloro-N-{[5-(furan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}-6-methylpyrazolo[1,5-a]pyrimidine-2-carboxamide
• 别名: 3-chloro-N-{[5-(2-furyl)-1,2,4-oxadiazol-3-yl]methyl}-6-methylpyrazolo[1,5-a]pyrimidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 10.843297
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.3327014
• LogD (pH = 7.4): 2.3325603
• Log P: 2.3327034
• 摩尔折射率: 109.4546 cm^3
• 极化性: 32.819523 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: -0.09
• LOG S: -3.05
• 极化表面积: 111.35 Å^2
• 可自由旋转的化学键: 4