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

• ChemBase编号: 531489
• 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(CC2)Cc1ccc(SC)cc1
• Canonical SMILES: CSc1ccc(cc1)CN1CCn2c(C1)cc(n2)CNC(=O)C
• InChI: InChI=1S/C17H22N4OS/c1-13(22)18-10-15-9-16-12-20(7-8-21(16)19-15)11-14-3-5-17(23-2)6-4-14/h3-6,9H,7-8,10-12H2,1-2H3,(H,18,22)
• InChIKey: HIBNFOBRIZTBLR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 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
• Acid pKa: 15.236583
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.08463278
• LogD (pH = 7.4): 1.3103617
• Log P: 1.469756
• 摩尔折射率: 106.1791 cm^3
• 极化性: 36.420242 Å^3

Provided by Chembridge

• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 3
• 质子供体: 1
• Log P: 0.22
• LOG S: -3.11