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

• ChemBase编号: 859336
• 分子式: C15H17N5O3
• 平均质量: 315.32718
• 单一同位素质量: 315.13313943
• SMILES: c1(n(nc(c1)CCC)C)C(=O)NCc1nc(on1)c1occc1
• Canonical SMILES: CCCc1nn(c(c1)C(=O)NCc1noc(n1)c1ccco1)C
• InChI: InChI=1S/C15H17N5O3/c1-3-5-10-8-11(20(2)18-10)14(21)16-9-13-17-15(23-19-13)12-6-4-7-22-12/h4,6-8H,3,5,9H2,1-2H3,(H,16,21)
• InChIKey: BPAPFBGCKOHLOY-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}-1-methyl-3-propyl-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-{[5-(furan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}-2-methyl-5-propylpyrazole-3-carboxamide
• 别名: N-{[5-(2-furyl)-1,2,4-oxadiazol-3-yl]methyl}-1-methyl-3-propyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.020359
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.598258
• LogD (pH = 7.4): 1.5983484
• Log P: 1.5983497
• 摩尔折射率: 104.8653 cm^3
• 极化性: 30.972008 Å^3
• 极化表面积: 98.98 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.81
• LOG S: -2.19
• 极化表面积: 98.98 Å^2
• 可自由旋转的化学键: 6