5-(1-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}pyrrolidin-2-yl)-3-phenyl-1,2,4-oxadiazole

• ChemBase编号: 593124
• 分子式: C19H19N5O2
• 平均质量: 349.38646
• 单一同位素质量: 349.15387487
• SMILES: c1(C(=O)N2C(c3nc(no3)c3ccccc3)CCC2)n[nH]c2c1CCC2
• Canonical SMILES: O=C(c1n[nH]c2c1CCC2)N1CCCC1c1onc(n1)c1ccccc1
• InChI: InChI=1S/C19H19N5O2/c25-19(16-13-8-4-9-14(13)21-22-16)24-11-5-10-15(24)18-20-17(23-26-18)12-6-2-1-3-7-12/h1-3,6-7,15H,4-5,8-11H2,(H,21,22)
• InChIKey: JKEGGAFKFGDIPS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(1-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}pyrrolidin-2-yl)-3-phenyl-1,2,4-oxadiazole
• IUPAC传统名: 5-(1-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}pyrrolidin-2-yl)-3-phenyl-1,2,4-oxadiazole
• 别名: 3-{[2-(3-phenyl-1,2,4-oxadiazol-5-yl)-1-pyrrolidinyl]carbonyl}-1,4,5,6-tetrahydrocyclopenta[c]pyrazole

理论计算性质

JChem

• Acid pKa: 13.88855
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.2131903
• LogD (pH = 7.4): 3.213194
• Log P: 3.2131941
• 摩尔折射率: 108.411 cm^3
• 极化性: 36.253796 Å^3
• 极化表面积: 87.91 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.53
• LOG S: -3.05
• 极化表面积: 87.91 Å^2
• 可自由旋转的化学键: 3