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

• ChemBase编号: 670049
• 分子式: C16H26N4OS
• 平均质量: 322.46884
• 单一同位素质量: 322.18273247
• SMILES: c12n(nc(c1)CNC(=O)CSC)CCN(C2)C1CCCCC1
• Canonical SMILES: CSCC(=O)NCc1nn2c(c1)CN(CC2)C1CCCCC1
• InChI: InChI=1S/C16H26N4OS/c1-22-12-16(21)17-10-13-9-15-11-19(7-8-20(15)18-13)14-5-3-2-4-6-14/h9,14H,2-8,10-12H2,1H3,(H,17,21)
• InChIKey: QJCCFJYYMZEJBT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.899534
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.66382504
• LogD (pH = 7.4): 1.0451473
• Log P: 1.5299109
• 摩尔折射率: 102.302 cm^3
• 极化性: 35.331997 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: 1.05
• LOG S: -2.45
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5