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

• ChemBase编号: 452044
• 分子式: C20H24N6O
• 平均质量: 364.44416
• 单一同位素质量: 364.20115942
• SMILES: n12c(cc(n1)CNC(=O)C)CN(Cc1c(cc(n3nccc3)cc1)C)CC2
• Canonical SMILES: CC(=O)NCc1nn2c(c1)CN(CC2)Cc1ccc(cc1C)n1cccn1
• InChI: InChI=1S/C20H24N6O/c1-15-10-19(25-7-3-6-22-25)5-4-17(15)13-24-8-9-26-20(14-24)11-18(23-26)12-21-16(2)27/h3-7,10-11H,8-9,12-14H2,1-2H3,(H,21,27)
• InChIKey: XDWHKPMIDSCNGE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-{[2-methyl-4-(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-{[2-methyl-4-(pyrazol-1-yl)phenyl]methyl}-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl)methyl]acetamide
• 别名: N-({5-[2-methyl-4-(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: 15.213836
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.15434504
• LogD (pH = 7.4): 1.2679539
• Log P: 1.4407787
• 摩尔折射率: 116.8231 cm^3
• 极化性: 40.377453 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: 0.09
• LOG S: -3.24
• 极化表面积: 67.98 Å^2
• 可自由旋转的化学键: 5