3-{5-[2-hydroxy-4-(methylsulfanyl)butanoyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}-N-(propan-2-yl)propanamide

• ChemBase编号: 647131
• 分子式: C17H28N4O3S
• 平均质量: 368.49422
• 单一同位素质量: 368.18821178
• SMILES: c12n(nc(c1)CCC(=O)NC(C)C)CCN(C(=O)C(CCSC)O)C2
• Canonical SMILES: CSCCC(C(=O)N1CCn2c(C1)cc(n2)CCC(=O)NC(C)C)O
• InChI: InChI=1S/C17H28N4O3S/c1-12(2)18-16(23)5-4-13-10-14-11-20(7-8-21(14)19-13)17(24)15(22)6-9-25-3/h10,12,15,22H,4-9,11H2,1-3H3,(H,18,23)
• InChIKey: HOEHOCAVBRKSIS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{5-[2-hydroxy-4-(methylsulfanyl)butanoyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}-N-(propan-2-yl)propanamide
• IUPAC传统名: 3-{5-[2-hydroxy-4-(methylsulfanyl)butanoyl]-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}-N-isopropylpropanamide
• 别名: 3-{5-[2-hydroxy-4-(methylthio)butanoyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl}-N-isopropylpropanamide

理论计算性质

JChem

• Acid pKa: 13.139495
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.13288082
• LogD (pH = 7.4): -0.13283432
• Log P: -0.13283291
• 摩尔折射率: 110.3397 cm^3
• 极化性: 38.322258 Å^3
• 极化表面积: 87.46 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.35
• LOG S: -2.9
• 极化表面积: 87.46 Å^2
• 可自由旋转的化学键: 8