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

• ChemBase编号: 475528
• 分子式: C19H27N5OS
• 平均质量: 373.51558
• 单一同位素质量: 373.19363151
• SMILES: c12n(nc(c1)CN(Cc1cc(SC)ccc1)C)CCN(C(=O)N(C)C)C2
• Canonical SMILES: CSc1cccc(c1)CN(Cc1nn2c(c1)CN(CC2)C(=O)N(C)C)C
• InChI: InChI=1S/C19H27N5OS/c1-21(2)19(25)23-8-9-24-17(14-23)11-16(20-24)13-22(3)12-15-6-5-7-18(10-15)26-4/h5-7,10-11H,8-9,12-14H2,1-4H3
• InChIKey: FRRUHNAIJWMFGK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.40292695
• LogD (pH = 7.4): 1.6902529
• Log P: 1.8072387
• 摩尔折射率: 119.5459 cm^3
• 极化性: 41.31986 Å^3
• 极化表面积: 44.61 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.84
• LOG S: -3.5
• 极化表面积: 44.61 Å^2
• 可自由旋转的化学键: 5