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

• ChemBase编号: 541371
• 分子式: C21H24N4O2
• 平均质量: 364.44086
• 单一同位素质量: 364.18992603
• SMILES: n12c(cc(n1)CNC(=O)C)CN(Cc1c(c3oc(cc3)C)cccc1)CC2
• Canonical SMILES: CC(=O)NCc1nn2c(c1)CN(CC2)Cc1ccccc1c1ccc(o1)C
• InChI: InChI=1S/C21H24N4O2/c1-15-7-8-21(27-15)20-6-4-3-5-17(20)13-24-9-10-25-19(14-24)11-18(23-25)12-22-16(2)26/h3-8,11H,9-10,12-14H2,1-2H3,(H,22,26)
• InChIKey: SSQQQFKSLPKMNC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.361942
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.3215406
• LogD (pH = 7.4): 1.6258483
• Log P: 1.7485722
• 摩尔折射率: 116.097 cm^3
• 极化性: 41.121082 Å^3
• 极化表面积: 63.3 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.26
• LOG S: -2.93
• 极化表面积: 63.3 Å^2
• 可自由旋转的化学键: 5