4-(2-oxopyrrolidin-1-yl)-N-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}benzamide

• ChemBase编号: 541602
• 分子式: C18H21N5O2
• 平均质量: 339.39164
• 单一同位素质量: 339.16952494
• SMILES: n12nc(cc1CNCC2)CNC(=O)c1ccc(N2C(=O)CCC2)cc1
• Canonical SMILES: O=C1CCCN1c1ccc(cc1)C(=O)NCc1nn2c(c1)CNCC2
• InChI: InChI=1S/C18H21N5O2/c24-17-2-1-8-22(17)15-5-3-13(4-6-15)18(25)20-11-14-10-16-12-19-7-9-23(16)21-14/h3-6,10,19H,1-2,7-9,11-12H2,(H,20,25)
• InChIKey: VMWKOFNEMKEMNU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-oxopyrrolidin-1-yl)-N-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}benzamide
• IUPAC传统名: 4-(2-oxopyrrolidin-1-yl)-N-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}benzamide
• 别名: 4-(2-oxopyrrolidin-1-yl)-N-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-ylmethyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.653816
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.177953
• LogD (pH = 7.4): -0.50962937
• Log P: -0.08302835
• 摩尔折射率: 105.0576 cm^3
• 极化性: 35.4907 Å^3
• 极化表面积: 79.26 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: 4
• 质子供体: 2
• Log P: -0.48
• LOG S: -2.58
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 4