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

• ChemBase编号: 645424
• 分子式: C12H17N5O3
• 平均质量: 279.29508
• 单一同位素质量: 279.13313943
• SMILES: c1([nH]nc(c1)CCC)C(=O)NCc1nc(on1)COC
• Canonical SMILES: CCCc1n[nH]c(c1)C(=O)NCc1noc(n1)COC
• InChI: InChI=1S/C12H17N5O3/c1-3-4-8-5-9(16-15-8)12(18)13-6-10-14-11(7-19-2)20-17-10/h5H,3-4,6-7H2,1-2H3,(H,13,18)(H,15,16)
• InChIKey: DERNZSKOFXHKEV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]methyl}-3-propyl-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-{[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]methyl}-5-propyl-2H-pyrazole-3-carboxamide
• 别名: N-{[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]methyl}-3-propyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.790447
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.43411046
• LogD (pH = 7.4): 0.43254167
• Log P: 0.43425736
• 摩尔折射率: 73.0509 cm^3
• 极化性: 26.48111 Å^3
• 极化表面积: 105.93 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -0.51
• LOG S: -2.11
• 极化表面积: 105.93 Å^2
• 可自由旋转的化学键: 7