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

• ChemBase ID: 774720
• Molecular Formular: C19H27N5O2
• Molecular Mass: 357.44998
• Monoisotopic Mass: 357.21647513
• SMILES: n12c(cc(n1)CNC(=O)N(C)C)CN(Cc1c(cc(cc1)OC)C)CC2
• Canonical SMILES: COc1ccc(c(c1)C)CN1CCn2c(C1)cc(n2)CNC(=O)N(C)C
• InChI: InChI=1S/C19H27N5O2/c1-14-9-18(26-4)6-5-15(14)12-23-7-8-24-17(13-23)10-16(21-24)11-20-19(25)22(2)3/h5-6,9-10H,7-8,11-13H2,1-4H3,(H,20,25)
• InChIKey: QFPVDOWDDILTTJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.737341
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.24074954
• LogD (pH = 7.4): 1.1525123
• Log P: 1.3110956
• Molar Refractivity: 113.3947 cm^3
• Polarizability: 38.801403 Å^3
• Polar Surface Area: 62.63 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.61
• LOG S: -2.33
• Polar Surface Area: 62.63 Å^2
• Rotatable Bonds: 5