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

• ChemBase ID: 689920
• Molecular Formular: C18H25N5O3
• Molecular Mass: 359.4228
• Monoisotopic Mass: 359.19573969
• SMILES: n12c(cc(n1)CNC(=O)N(C)C)CN(Cc1cc(c(cc1)OC)O)CC2
• Canonical SMILES: COc1ccc(cc1O)CN1CCn2c(C1)cc(n2)CNC(=O)N(C)C
• InChI: InChI=1S/C18H25N5O3/c1-21(2)18(25)19-10-14-9-15-12-22(6-7-23(15)20-14)11-13-4-5-17(26-3)16(24)8-13/h4-5,8-9,24H,6-7,10-12H2,1-3H3,(H,19,25)
• InChIKey: ISCJDRRMLKYCNV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.851748
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.15602909
• LogD (pH = 7.4): 0.48618233
• Log P: 0.4941089
• Molar Refractivity: 110.3344 cm^3
• Polarizability: 37.6635 Å^3
• Polar Surface Area: 82.86 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.79
• LOG S: -2.46
• Polar Surface Area: 82.86 Å^2
• Rotatable Bonds: 5