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

• ChemBase编号: 746913
• 分子式: C14H23N5O2S
• 平均质量: 325.42972
• 单一同位素质量: 325.157246
• SMILES: c12n(nc(c1)CNC(=O)CCSC)CCN(C(=O)N(C)C)C2
• Canonical SMILES: CSCCC(=O)NCc1nn2c(c1)CN(CC2)C(=O)N(C)C
• InChI: InChI=1S/C14H23N5O2S/c1-17(2)14(21)18-5-6-19-12(10-18)8-11(16-19)9-15-13(20)4-7-22-3/h8H,4-7,9-10H2,1-3H3,(H,15,20)
• InChIKey: DRBDRKOIFXODJI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.312136
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.48411766
• LogD (pH = 7.4): -0.48409036
• Log P: -0.48409003
• 摩尔折射率: 98.6301 cm^3
• 极化性: 33.320034 Å^3
• 极化表面积: 70.47 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: 1
• Log P: -0.89
• LOG S: -2.12
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 5