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

• ChemBase编号: 395269
• 分子式: C18H24N4O
• 平均质量: 312.40936
• 单一同位素质量: 312.19501141
• SMILES: n12c(cc(n1)CNC(=O)C)CN(Cc1c(CC)cccc1)CC2
• Canonical SMILES: CCc1ccccc1CN1CCn2c(C1)cc(n2)CNC(=O)C
• InChI: InChI=1S/C18H24N4O/c1-3-15-6-4-5-7-16(15)12-21-8-9-22-18(13-21)10-17(20-22)11-19-14(2)23/h4-7,10H,3,8-9,11-13H2,1-2H3,(H,19,23)
• InChIKey: ZKSXJEYCAZKINY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.22298
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.19718352
• LogD (pH = 7.4): 1.6242094
• Log P: 1.799529
• 摩尔折射率: 103.0624 cm^3
• 极化性: 35.14349 Å^3
• 极化表面积: 50.16 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: 3
• 质子供体: 1
• Log P: 0.72
• LOG S: -2.09
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5