N-{[5-(furan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}-3-(pyridin-2-yl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 654277
• 分子式: C16H12N6O3
• 平均质量: 336.30488
• 单一同位素质量: 336.09708827
• SMILES: c1(cc(n[nH]1)c1ncccc1)C(=O)NCc1nc(on1)c1occc1
• Canonical SMILES: O=C(c1[nH]nc(c1)c1ccccn1)NCc1noc(n1)c1ccco1
• InChI: InChI=1S/C16H12N6O3/c23-15(12-8-11(20-21-12)10-4-1-2-6-17-10)18-9-14-19-16(25-22-14)13-5-3-7-24-13/h1-8H,9H2,(H,18,23)(H,20,21)
• InChIKey: JPHDJMYGTFZRTL-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}-3-(pyridin-2-yl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-{[5-(furan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}-5-(pyridin-2-yl)-2H-pyrazole-3-carboxamide
• 别名: N-{[5-(2-furyl)-1,2,4-oxadiazol-3-yl]methyl}-3-pyridin-2-yl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 8.850889
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.4900321
• LogD (pH = 7.4): 1.4755594
• Log P: 1.4902393
• 摩尔折射率: 98.0652 cm^3
• 极化性: 33.776447 Å^3
• 极化表面积: 122.73 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: 7
• 质子供体: 2
• Log P: -0.33
• LOG S: -2.68
• 极化表面积: 122.73 Å^2
• 可自由旋转的化学键: 5