2-hydroxy-4-(methylsulfanyl)-N-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}butanamide

• ChemBase编号: 671669
• 分子式: C12H20N4O2S
• 平均质量: 284.3778
• 单一同位素质量: 284.1306969
• SMILES: n12nc(cc1CNCC2)CNC(=O)C(CCSC)O
• Canonical SMILES: CSCCC(C(=O)NCc1nn2c(c1)CNCC2)O
• InChI: InChI=1S/C12H20N4O2S/c1-19-5-2-11(17)12(18)14-7-9-6-10-8-13-3-4-16(10)15-9/h6,11,13,17H,2-5,7-8H2,1H3,(H,14,18)
• InChIKey: HKGVFZNTDBLVCW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.841121
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -2.9579735
• LogD (pH = 7.4): -1.2896483
• Log P: -0.8630376
• 摩尔折射率: 86.7977 cm^3
• 极化性: 29.34321 Å^3
• 极化表面积: 79.18 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: -1.2
• LOG S: -1.56
• 极化表面积: 79.18 Å^2
• 可自由旋转的化学键: 6