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

• ChemBase编号: 595229
• 分子式: C16H14N6O3
• 平均质量: 338.32076
• 单一同位素质量: 338.11273834
• SMILES: c1(cc(n[nH]1)c1n(ccc1)C)C(=O)NCc1nc(on1)c1occc1
• Canonical SMILES: O=C(c1[nH]nc(c1)c1cccn1C)NCc1noc(n1)c1ccco1
• InChI: InChI=1S/C16H14N6O3/c1-22-6-2-4-12(22)10-8-11(20-19-10)15(23)17-9-14-18-16(25-21-14)13-5-3-7-24-13/h2-8H,9H2,1H3,(H,17,23)(H,19,20)
• InChIKey: CSSZLOUVFKIFJU-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-(1-methyl-1H-pyrrol-2-yl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-{[5-(furan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}-5-(1-methylpyrrol-2-yl)-2H-pyrazole-3-carboxamide
• 别名: N-{[5-(2-furyl)-1,2,4-oxadiazol-3-yl]methyl}-3-(1-methyl-1H-pyrrol-2-yl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.369559
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.4719411
• LogD (pH = 7.4): 1.4675064
• Log P: 1.4720091
• 摩尔折射率: 100.1271 cm^3
• 极化性: 34.12887 Å^3
• 极化表面积: 114.77 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: 0.15
• LOG S: -3.1
• 极化表面积: 114.77 Å^2
• 可自由旋转的化学键: 5