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

• ChemBase ID: 443988
• Molecular Formular: C19H26FN5O
• Molecular Mass: 359.4410432
• Monoisotopic Mass: 359.2121387
• SMILES: n12c(cc(n1)CNC(=O)N(C)C)CN(Cc1c(c(c(cc1)C)F)C)CC2
• Canonical SMILES: O=C(N(C)C)NCc1nn2c(c1)CN(CC2)Cc1ccc(c(c1C)F)C
• InChI: InChI=1S/C19H26FN5O/c1-13-5-6-15(14(2)18(13)20)11-24-7-8-25-17(12-24)9-16(22-25)10-21-19(26)23(3)4/h5-6,9H,7-8,10-12H2,1-4H3,(H,21,26)
• InChIKey: MXWSPNKSHWFNJV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.680033
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.6603194
• LogD (pH = 7.4): 1.9921665
• Log P: 2.12489
• Molar Refractivity: 112.1891 cm^3
• Polarizability: 37.720642 Å^3
• Polar Surface Area: 53.4 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.21
• LOG S: -2.85
• Polar Surface Area: 53.4 Å^2
• Rotatable Bonds: 4