N-{[5-(2H-1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-3-yl]methyl}-1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carboxamide

• ChemBase编号: 332916
• 分子式: C17H15N5O4
• 平均质量: 353.3321
• 单一同位素质量: 353.11240399
• SMILES: c1(n[nH]c2c1CCC2)C(=O)NCc1nc(on1)c1cc2c(OCO2)cc1
• Canonical SMILES: O=C(c1n[nH]c2c1CCC2)NCc1noc(n1)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C17H15N5O4/c23-16(15-10-2-1-3-11(10)20-21-15)18-7-14-19-17(26-22-14)9-4-5-12-13(6-9)25-8-24-12/h4-6H,1-3,7-8H2,(H,18,23)(H,20,21)
• InChIKey: VAPDMIPFJXFNKA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[5-(2H-1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-3-yl]methyl}-1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carboxamide
• IUPAC传统名: N-{[5-(2H-1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-3-yl]methyl}-1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carboxamide
• 别名: N-{[5-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-3-yl]methyl}-1,4,5,6-tetrahydrocyclopenta[c]pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.982148
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.1149166
• LogD (pH = 7.4): 2.1149194
• Log P: 2.1149206
• 摩尔折射率: 101.8691 cm^3
• 极化性: 34.01299 Å^3
• 极化表面积: 115.16 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 0.84
• LOG S: -2.49
• 极化表面积: 115.16 Å^2
• 可自由旋转的化学键: 4