2-{[3-(ethylsulfanyl)propanamido]methyl}-N,N-dimethyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-5-carboxamide

• ChemBase编号: 706499
• 分子式: C15H25N5O2S
• 平均质量: 339.4563
• 单一同位素质量: 339.17289607
• SMILES: c12n(nc(c1)CNC(=O)CCSCC)CCN(C(=O)N(C)C)C2
• Canonical SMILES: CCSCCC(=O)NCc1nn2c(c1)CN(CC2)C(=O)N(C)C
• InChI: InChI=1S/C15H25N5O2S/c1-4-23-8-5-14(21)16-10-12-9-13-11-19(15(22)18(2)3)6-7-20(13)17-12/h9H,4-8,10-11H2,1-3H3,(H,16,21)
• InChIKey: UZDUDVTZDLFQSQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[3-(ethylsulfanyl)propanamido]methyl}-N,N-dimethyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-5-carboxamide
• IUPAC传统名: 2-{[3-(ethylsulfanyl)propanamido]methyl}-N,N-dimethyl-4H,6H,7H-pyrazolo[1,5-a]pyrazine-5-carboxamide
• 别名: 2-({[3-(ethylthio)propanoyl]amino}methyl)-N,N-dimethyl-6,7-dihydropyrazolo[1,5-a]pyrazine-5(4H)-carboxamide

理论计算性质

JChem

• Acid pKa: 15.3643055
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.23108767
• LogD (pH = 7.4): -0.23106039
• Log P: -0.23106003
• 摩尔折射率: 103.4279 cm^3
• 极化性: 35.153965 Å^3
• 极化表面积: 70.47 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: 3
• 质子供体: 1
• Log P: -0.36
• LOG S: -2.68
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 6