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

• ChemBase编号: 375048
• 分子式: C17H17N5O2
• 平均质量: 323.34918
• 单一同位素质量: 323.13822481
• SMILES: c1(n[nH]c2c1CCC2)C(=O)NCc1nc(no1)Cc1ccccc1
• Canonical SMILES: O=C(c1n[nH]c2c1CCC2)NCc1onc(n1)Cc1ccccc1
• InChI: InChI=1S/C17H17N5O2/c23-17(16-12-7-4-8-13(12)20-21-16)18-10-15-19-14(22-24-15)9-11-5-2-1-3-6-11/h1-3,5-6H,4,7-10H2,(H,18,23)(H,20,21)
• InChIKey: USLDSVRACKRAKP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.974258
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.3905957
• LogD (pH = 7.4): 2.3905985
• Log P: 2.3905997
• 摩尔折射率: 90.1632 cm^3
• 极化性: 32.5604 Å^3
• 极化表面积: 96.7 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: 5
• 质子供体: 2
• Log P: 1.02
• LOG S: -2.43
• 极化表面积: 96.7 Å^2
• 可自由旋转的化学键: 5