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

• ChemBase编号: 515622
• 分子式: C18H24N4O2
• 平均质量: 328.40876
• 单一同位素质量: 328.18992603
• SMILES: n12nc(cc1CNCC2)CNC(=O)CCCOCc1ccccc1
• Canonical SMILES: O=C(NCc1nn2c(c1)CNCC2)CCCOCc1ccccc1
• InChI: InChI=1S/C18H24N4O2/c23-18(7-4-10-24-14-15-5-2-1-3-6-15)20-12-16-11-17-13-19-8-9-22(17)21-16/h1-3,5-6,11,19H,4,7-10,12-14H2,(H,20,23)
• InChIKey: OWUMSWIOILBQPW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.344897
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.2848947
• LogD (pH = 7.4): 0.3834332
• Log P: 0.81004333
• 摩尔折射率: 104.0333 cm^3
• 极化性: 35.912376 Å^3
• 极化表面积: 68.18 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.1
• LOG S: -2.99
• 极化表面积: 68.18 Å^2
• 可自由旋转的化学键: 8