2-{[2-hydroxy-4-(methylsulfanyl)butanamido]methyl}-N,N-dimethyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-5-carboxamide

• ChemBase编号: 499557
• 分子式: C15H25N5O3S
• 平均质量: 355.4557
• 单一同位素质量: 355.16781069
• SMILES: c12n(nc(c1)CNC(=O)C(CCSC)O)CCN(C(=O)N(C)C)C2
• Canonical SMILES: CSCCC(C(=O)NCc1nn2c(c1)CN(CC2)C(=O)N(C)C)O
• InChI: InChI=1S/C15H25N5O3S/c1-18(2)15(23)19-5-6-20-12(10-19)8-11(17-20)9-16-14(22)13(21)4-7-24-3/h8,13,21H,4-7,9-10H2,1-3H3,(H,16,22)
• InChIKey: UXRDEXGIMHHTLL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[2-hydroxy-4-(methylsulfanyl)butanamido]methyl}-N,N-dimethyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-5-carboxamide
• IUPAC传统名: 2-{[2-hydroxy-4-(methylsulfanyl)butanamido]methyl}-N,N-dimethyl-4H,6H,7H-pyrazolo[1,5-a]pyrazine-5-carboxamide
• 别名: 2-({[2-hydroxy-4-(methylthio)butanoyl]amino}methyl)-N,N-dimethyl-6,7-dihydropyrazolo[1,5-a]pyrazine-5(4H)-carboxamide

理论计算性质

JChem

• Acid pKa: 12.843033
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.1393164
• LogD (pH = 7.4): -1.1392906
• Log P: -1.1392888
• 摩尔折射率: 104.8337 cm^3
• 极化性: 35.81056 Å^3
• 极化表面积: 90.7 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: 2
• Log P: -0.79
• LOG S: -2.43
• 极化表面积: 90.7 Å^2
• 可自由旋转的化学键: 6