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

• ChemBase编号: 424011
• 分子式: C18H25N5OS
• 平均质量: 359.489
• 单一同位素质量: 359.17798145
• SMILES: n12c(cc(n1)CNC(=O)N(C)C)CN(CC2)Cc1ccc(SC)cc1
• Canonical SMILES: CSc1ccc(cc1)CN1CCn2c(C1)cc(n2)CNC(=O)N(C)C
• InChI: InChI=1S/C18H25N5OS/c1-21(2)18(24)19-11-15-10-16-13-22(8-9-23(16)20-15)12-14-4-6-17(25-3)7-5-14/h4-7,10H,8-9,11-13H2,1-3H3,(H,19,24)
• InChIKey: NHASRQCEVSFNSB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,3-dimethyl-1-[(5-{[4-(methylsulfanyl)phenyl]methyl}-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl)methyl]urea
• IUPAC传统名: 3,3-dimethyl-1-[(5-{[4-(methylsulfanyl)phenyl]methyl}-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl)methyl]urea
• 别名: N,N-dimethyl-N'-({5-[4-(methylthio)benzyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl}methyl)urea

理论计算性质

JChem

• Acid pKa: 14.819145
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.029183388
• LogD (pH = 7.4): 1.4241713
• Log P: 1.5835626
• 摩尔折射率: 114.6492 cm^3
• 极化性: 39.398533 Å^3
• 极化表面积: 53.4 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: 0.72
• LOG S: -2.44
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 5