N-[(5-{[3-(1H-pyrazol-1-yl)phenyl]methyl}-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl)methyl]acetamide

• ChemBase编号: 849066
• 分子式: C19H22N6O
• 平均质量: 350.41758
• 单一同位素质量: 350.18550935
• SMILES: n12c(cc(n1)CNC(=O)C)CN(Cc1cc(n3nccc3)ccc1)CC2
• Canonical SMILES: CC(=O)NCc1nn2c(c1)CN(CC2)Cc1cccc(c1)n1cccn1
• InChI: InChI=1S/C19H22N6O/c1-15(26)20-12-17-11-19-14-23(8-9-25(19)22-17)13-16-4-2-5-18(10-16)24-7-3-6-21-24/h2-7,10-11H,8-9,12-14H2,1H3,(H,20,26)
• InChIKey: XSTIBZADYUEFSA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-{[3-(1H-pyrazol-1-yl)phenyl]methyl}-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl)methyl]acetamide
• IUPAC传统名: N-[(5-{[3-(pyrazol-1-yl)phenyl]methyl}-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl)methyl]acetamide
• 别名: N-({5-[3-(1H-pyrazol-1-yl)benzyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl}methyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.418022
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.58517104
• LogD (pH = 7.4): 0.78090566
• Log P: 0.9273574
• 摩尔折射率: 111.7819 cm^3
• 极化性: 38.613045 Å^3
• 极化表面积: 67.98 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: -0.37
• LOG S: -2.75
• 极化表面积: 67.98 Å^2
• 可自由旋转的化学键: 5