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

• ChemBase编号: 528154
• 分子式: C19H27N5OS
• 平均质量: 373.51558
• 单一同位素质量: 373.19363151
• SMILES: n12c(cc(n1)CNC(=O)Nc1ccc(SC)cc1)CN(CC2)CC(C)C
• Canonical SMILES: CSc1ccc(cc1)NC(=O)NCc1nn2c(c1)CN(CC2)CC(C)C
• InChI: InChI=1S/C19H27N5OS/c1-14(2)12-23-8-9-24-17(13-23)10-16(22-24)11-20-19(25)21-15-4-6-18(26-3)7-5-15/h4-7,10,14H,8-9,11-13H2,1-3H3,(H2,20,21,25)
• InChIKey: REYCWQFWIQUPMV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.590551
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.38957298
• LogD (pH = 7.4): 2.1578665
• Log P: 2.897285
• 摩尔折射率: 120.4425 cm^3
• 极化性: 41.22977 Å^3
• 极化表面积: 62.19 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: 2
• Log P: 2.21
• LOG S: -3.81
• 极化表面积: 62.19 Å^2
• 可自由旋转的化学键: 6