1-{[5-(5-chloro-3-fluoropyridin-2-yl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]methyl}-3,3-dimethylurea

• ChemBase ID: 419658
• Molecular Formular: C15H18ClFN6O
• Molecular Mass: 352.7944232
• Monoisotopic Mass: 352.12146513
• SMILES: c12n(nc(c1)CNC(=O)N(C)C)CCN(c1ncc(cc1F)Cl)C2
• Canonical SMILES: Clc1cnc(c(c1)F)N1CCn2c(C1)cc(n2)CNC(=O)N(C)C
• InChI: InChI=1S/C15H18ClFN6O/c1-21(2)15(24)19-8-11-6-12-9-22(3-4-23(12)20-11)14-13(17)5-10(16)7-18-14/h5-7H,3-4,8-9H2,1-2H3,(H,19,24)
• InChIKey: VVFKUYRZPBFTBO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[5-(5-chloro-3-fluoropyridin-2-yl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]methyl}-3,3-dimethylurea
• IUPAC Traditional name: 1-{[5-(5-chloro-3-fluoropyridin-2-yl)-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]methyl}-3,3-dimethylurea
• Synonyms: N'-{[5-(5-chloro-3-fluoropyridin-2-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl]methyl}-N,N-dimethylurea

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.787663
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.2453623
• LogD (pH = 7.4): 1.245522
• Log P: 1.2455243
• Molar Refractivity: 100.954 cm^3
• Polarizability: 33.086124 Å^3
• Polar Surface Area: 66.29 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.27
• LOG S: -3.31
• Polar Surface Area: 66.29 Å^2
• Rotatable Bonds: 3