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

• ChemBase编号: 694685
• 分子式: C14H17N5O3
• 平均质量: 303.31648
• 单一同位素质量: 303.13313943
• SMILES: c1(n[nH]c2c1CCC2)C(=O)NCc1nc(on1)C1OCCC1
• Canonical SMILES: O=C(c1n[nH]c2c1CCC2)NCc1noc(n1)C1CCCO1
• InChI: InChI=1S/C14H17N5O3/c20-13(12-8-3-1-4-9(8)17-18-12)15-7-11-16-14(22-19-11)10-5-2-6-21-10/h10H,1-7H2,(H,15,20)(H,17,18)
• InChIKey: PYXIJGYASKIVLG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[5-(oxolan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}-1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carboxamide
• IUPAC传统名: N-{[5-(oxolan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}-1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carboxamide
• 别名: N-{[5-(tetrahydrofuran-2-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: 12.980704
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.90469366
• LogD (pH = 7.4): 0.90469664
• Log P: 0.9046978
• 摩尔折射率: 79.181 cm^3
• 极化性: 28.643383 Å^3
• 极化表面积: 105.93 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: 6
• 质子供体: 2
• Log P: -1.08
• LOG S: -1.8
• 极化表面积: 105.93 Å^2
• 可自由旋转的化学键: 4