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

• ChemBase编号: 830404
• 分子式: C15H17N5O3
• 平均质量: 315.32718
• 单一同位素质量: 315.13313943
• SMILES: c1(c(nn(c1)CCC)C)C(=O)NCc1nc(on1)c1occc1
• Canonical SMILES: CCCn1nc(c(c1)C(=O)NCc1noc(n1)c1ccco1)C
• InChI: InChI=1S/C15H17N5O3/c1-3-6-20-9-11(10(2)18-20)14(21)16-8-13-17-15(23-19-13)12-5-4-7-22-12/h4-5,7,9H,3,6,8H2,1-2H3,(H,16,21)
• InChIKey: YLGMBDQRUGDVLH-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-methyl-1-propyl-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-{[5-(furan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}-3-methyl-1-propylpyrazole-4-carboxamide
• 别名: N-{[5-(2-furyl)-1,2,4-oxadiazol-3-yl]methyl}-3-methyl-1-propyl-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.077473
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4963708
• LogD (pH = 7.4): 1.4965036
• Log P: 1.4965061
• 摩尔折射率: 105.0325 cm^3
• 极化性: 30.970839 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: 1.43
• LOG S: -2.72
• 极化表面积: 98.98 Å^2
• 可自由旋转的化学键: 6