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

• ChemBase编号: 748703
• 分子式: C14H15N5O4
• 平均质量: 317.3
• 单一同位素质量: 317.11240399
• SMILES: c1(cc(n[nH]1)c1oc(cc1)C)C(=O)NCc1nc(on1)COC
• Canonical SMILES: COCc1onc(n1)CNC(=O)c1[nH]nc(c1)c1ccc(o1)C
• InChI: InChI=1S/C14H15N5O4/c1-8-3-4-11(22-8)9-5-10(18-17-9)14(20)15-6-12-16-13(7-21-2)23-19-12/h3-5H,6-7H2,1-2H3,(H,15,20)(H,17,18)
• InChIKey: BEUQFGAQXKXDEG-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-(5-methylfuran-2-yl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-{[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]methyl}-5-(5-methylfuran-2-yl)-2H-pyrazole-3-carboxamide
• 别名: N-{[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]methyl}-3-(5-methyl-2-furyl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 8.688423
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.42023402
• LogD (pH = 7.4): 0.39933896
• Log P: 0.42050886
• 摩尔折射率: 81.5363 cm^3
• 极化性: 30.587305 Å^3
• 极化表面积: 119.07 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: 7
• 质子供体: 2
• Log P: -0.36
• LOG S: -2.52
• 极化表面积: 119.07 Å^2
• 可自由旋转的化学键: 6