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

• ChemBase编号: 427162
• 分子式: C17H19N5O
• 平均质量: 309.36566
• 单一同位素质量: 309.15896025
• SMILES: n12c(cc(n1)CNC(=O)C)CN(Cc1cc(C#N)ccc1)CC2
• Canonical SMILES: N#Cc1cccc(c1)CN1CCn2c(C1)cc(n2)CNC(=O)C
• InChI: InChI=1S/C17H19N5O/c1-13(23)19-10-16-8-17-12-21(5-6-22(17)20-16)11-15-4-2-3-14(7-15)9-18/h2-4,7-8H,5-6,10-12H2,1H3,(H,19,23)
• InChIKey: RDRIQGKGZLCQMK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.138565
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.7943831
• LogD (pH = 7.4): 0.5571817
• Log P: 0.69763505
• 摩尔折射率: 99.1418 cm^3
• 极化性: 33.36839 Å^3
• 极化表面积: 73.95 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.83
• LOG S: -2.32
• 极化表面积: 73.95 Å^2
• 可自由旋转的化学键: 4