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

• ChemBase编号: 590707
• 分子式: C17H22N4OS
• 平均质量: 330.44778
• 单一同位素质量: 330.15143234
• SMILES: n12c(cc(n1)CNC(=O)C)CN(Cc1cc(SC)ccc1)CC2
• Canonical SMILES: CSc1cccc(c1)CN1CCn2c(C1)cc(n2)CNC(=O)C
• InChI: InChI=1S/C17H22N4OS/c1-13(22)18-10-15-9-16-12-20(6-7-21(16)19-15)11-14-4-3-5-17(8-14)23-2/h3-5,8-9H,6-7,10-12H2,1-2H3,(H,18,22)
• InChIKey: UMYKFCSJEKLNJE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.223268
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.043642502
• LogD (pH = 7.4): 1.3230288
• Log P: 1.469756
• 摩尔折射率: 106.1791 cm^3
• 极化性: 36.42041 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: 0.22
• LOG S: -3.11
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5