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

• ChemBase编号: 435084
• 分子式: C22H24N4O2
• 平均质量: 376.45156
• 单一同位素质量: 376.18992603
• SMILES: n12nc(cc1CNCC2)CNC(=O)Cc1c(OCc2ccccc2)cccc1
• Canonical SMILES: O=C(Cc1ccccc1OCc1ccccc1)NCc1nn2c(c1)CNCC2
• InChI: InChI=1S/C22H24N4O2/c27-22(24-14-19-13-20-15-23-10-11-26(20)25-19)12-18-8-4-5-9-21(18)28-16-17-6-2-1-3-7-17/h1-9,13,23H,10-12,14-16H2,(H,24,27)
• InChIKey: WOUOMEHSTLAIOX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.967237
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.040221754
• LogD (pH = 7.4): 1.7085494
• Log P: 2.1351595
• 摩尔折射率: 119.3106 cm^3
• 极化性: 41.80507 Å^3
• 极化表面积: 68.18 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.02
• LOG S: -2.82
• 极化表面积: 68.18 Å^2
• 可自由旋转的化学键: 7