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

• ChemBase编号: 432491
• 分子式: C14H16N6O3
• 平均质量: 316.31524
• 单一同位素质量: 316.1283884
• SMILES: c1(cc(n[nH]1)c1n(ccc1)C)C(=O)NCc1nc(on1)COC
• Canonical SMILES: COCc1onc(n1)CNC(=O)c1[nH]nc(c1)c1cccn1C
• InChI: InChI=1S/C14H16N6O3/c1-20-5-3-4-11(20)9-6-10(18-17-9)14(21)15-7-12-16-13(8-22-2)23-19-12/h3-6H,7-8H2,1-2H3,(H,15,21)(H,17,18)
• InChIKey: ARNUHWCUOHEZQA-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-(1-methyl-1H-pyrrol-2-yl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-{[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]methyl}-5-(1-methylpyrrol-2-yl)-2H-pyrazole-3-carboxamide
• 别名: N-{[5-(methoxymethyl)-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: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.34343565
• LogD (pH = 7.4): 0.33900094
• Log P: 0.34350356
• 摩尔折射率: 83.5287 cm^3
• 极化性: 31.3663 Å^3
• 极化表面积: 110.86 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: 2
• Log P: -0.99
• LOG S: -1.97
• 极化表面积: 110.86 Å^2
• 可自由旋转的化学键: 6