3-(5-{[3-(methylsulfanyl)phenyl]methyl}-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl)-1-(pyrrolidin-1-yl)propan-1-one

• ChemBase编号: 741776
• 分子式: C21H28N4OS
• 平均质量: 384.53822
• 单一同位素质量: 384.19838254
• SMILES: n12c(cc(n1)CCC(=O)N1CCCC1)CN(Cc1cc(SC)ccc1)CC2
• Canonical SMILES: CSc1cccc(c1)CN1CCn2c(C1)cc(n2)CCC(=O)N1CCCC1
• InChI: InChI=1S/C21H28N4OS/c1-27-20-6-4-5-17(13-20)15-23-11-12-25-19(16-23)14-18(22-25)7-8-21(26)24-9-2-3-10-24/h4-6,13-14H,2-3,7-12,15-16H2,1H3
• InChIKey: SXRJYALILXSKBJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(5-{[3-(methylsulfanyl)phenyl]methyl}-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl)-1-(pyrrolidin-1-yl)propan-1-one
• IUPAC传统名: 3-(5-{[3-(methylsulfanyl)phenyl]methyl}-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl)-1-(pyrrolidin-1-yl)propan-1-one
• 别名: 5-[3-(methylthio)benzyl]-2-[3-oxo-3-(1-pyrrolidinyl)propyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.9271108
• LogD (pH = 7.4): 2.2977047
• Log P: 2.446109
• 摩尔折射率: 123.4255 cm^3
• 极化性: 43.061325 Å^3
• 极化表面积: 41.37 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: 0
• Log P: 1.86
• LOG S: -3.59
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 6