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

• ChemBase ID: 555282
• Molecular Formular: C20H28FN5O
• Molecular Mass: 373.4676232
• Monoisotopic Mass: 373.22778876
• SMILES: n12c(cc(n1)CNC(=O)NCCc1c(F)cccc1)CN(CC2)CC(C)C
• Canonical SMILES: CC(CN1CCn2c(C1)cc(n2)CNC(=O)NCCc1ccccc1F)C
• InChI: InChI=1S/C20H28FN5O/c1-15(2)13-25-9-10-26-18(14-25)11-17(24-26)12-23-20(27)22-8-7-16-5-3-4-6-19(16)21/h3-6,11,15H,7-10,12-14H2,1-2H3,(H2,22,23,27)
• InChIKey: NIOUWUBKQOVZTG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.173869
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.10037642
• LogD (pH = 7.4): 1.6679174
• Log P: 2.4073358
• Molar Refractivity: 115.7092 cm^3
• Polarizability: 39.706913 Å^3
• Polar Surface Area: 62.19 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.94
• LOG S: -3.58
• Polar Surface Area: 62.19 Å^2
• Rotatable Bonds: 7