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

• ChemBase ID: 528154
• Molecular Formular: C19H27N5OS
• Molecular Mass: 373.51558
• Monoisotopic Mass: 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

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.590551
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.38957298
• LogD (pH = 7.4): 2.1578665
• Log P: 2.897285
• Molar Refractivity: 120.4425 cm^3
• Polarizability: 41.22977 Å^3
• Polar Surface Area: 62.19 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.21
• LOG S: -3.81
• Polar Surface Area: 62.19 Å^2
• Rotatable Bonds: 6