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

• ChemBase编号: 430630
• 分子式: C15H19N5O3
• 平均质量: 317.34306
• 单一同位素质量: 317.14878949
• SMILES: c1(n[nH]c2c1CCC2)C(=O)NCCc1nc(on1)C1OCCC1
• Canonical SMILES: O=C(c1n[nH]c2c1CCC2)NCCc1noc(n1)C1CCCO1
• InChI: InChI=1S/C15H19N5O3/c21-14(13-9-3-1-4-10(9)18-19-13)16-7-6-12-17-15(23-20-12)11-5-2-8-22-11/h11H,1-8H2,(H,16,21)(H,18,19)
• InChIKey: ZJKMRTZYGUNZNU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.047141
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.0954739
• LogD (pH = 7.4): 1.0954771
• Log P: 1.0954782
• 摩尔折射率: 83.8804 cm^3
• 极化性: 30.46616 Å^3
• 极化表面积: 105.93 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -0.91
• LOG S: -2.05
• 极化表面积: 105.93 Å^2
• 可自由旋转的化学键: 5