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

• ChemBase编号: 679428
• 分子式: C14H25N5OS
• 平均质量: 311.4462
• 单一同位素质量: 311.17798145
• SMILES: n12c(cc(n1)CNC(=O)N(C)C)CN(CC2)CCCSC
• Canonical SMILES: CSCCCN1CCn2c(C1)cc(n2)CNC(=O)N(C)C
• InChI: InChI=1S/C14H25N5OS/c1-17(2)14(20)15-10-12-9-13-11-18(5-4-8-21-3)6-7-19(13)16-12/h9H,4-8,10-11H2,1-3H3,(H,15,20)
• InChIKey: LILWJXBKDVYCKW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.966995
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.1567059
• LogD (pH = 7.4): -0.4023644
• Log P: 0.23910868
• 摩尔折射率: 99.115 cm^3
• 极化性: 33.518253 Å^3
• 极化表面积: 53.4 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: -0.1
• LOG S: -2.7
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 6