1-[2-(5-{2H,4H,5H,6H-cyclopenta[c]pyrazol-3-yl}-1,2,4-oxadiazol-3-yl)ethyl]pyrrolidin-2-one

• ChemBase编号: 330608
• 分子式: C14H17N5O2
• 平均质量: 287.31708
• 单一同位素质量: 287.13822481
• SMILES: c1(c2nc(no2)CCN2C(=O)CCC2)[nH]nc2c1CCC2
• Canonical SMILES: O=C1CCCN1CCc1noc(n1)c1[nH]nc2c1CCC2
• InChI: InChI=1S/C14H17N5O2/c20-12-5-2-7-19(12)8-6-11-15-14(21-18-11)13-9-3-1-4-10(9)16-17-13/h1-8H2,(H,16,17)
• InChIKey: JVLGJCKXNKLOLN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(5-{2H,4H,5H,6H-cyclopenta[c]pyrazol-3-yl}-1,2,4-oxadiazol-3-yl)ethyl]pyrrolidin-2-one
• IUPAC传统名: 1-[2-(5-{2H,4H,5H,6H-cyclopenta[c]pyrazol-3-yl}-1,2,4-oxadiazol-3-yl)ethyl]pyrrolidin-2-one
• 别名: 1-{2-[5-(2,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-yl)-1,2,4-oxadiazol-3-yl]ethyl}-2-pyrrolidinone

理论计算性质

JChem

• Acid pKa: 9.764752
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.9940154
• LogD (pH = 7.4): 0.99226916
• Log P: 0.9940882
• 摩尔折射率: 87.7173 cm^3
• 极化性: 28.75313 Å^3
• 极化表面积: 87.91 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: 5
• 质子供体: 1
• Log P: -0.01
• LOG S: -2.6
• 极化表面积: 87.91 Å^2
• 可自由旋转的化学键: 4