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

• ChemBase ID: 469453
• Molecular Formular: C19H27N5O2
• Molecular Mass: 357.44998
• Monoisotopic Mass: 357.21647513
• SMILES: n12c(cc(n1)CNC(=O)N(C)C)CN(CC2)Cc1ccc(cc1)OCC
• Canonical SMILES: CCOc1ccc(cc1)CN1CCn2c(C1)cc(n2)CNC(=O)N(C)C
• InChI: InChI=1S/C19H27N5O2/c1-4-26-18-7-5-15(6-8-18)13-23-9-10-24-17(14-23)11-16(21-24)12-20-19(25)22(2)3/h5-8,11H,4,9-10,12-14H2,1-3H3,(H,20,25)
• InChIKey: NCSRDLGRGNPEAL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.804795
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.42342913
• LogD (pH = 7.4): 0.9874285
• Log P: 1.1544821
• Molar Refractivity: 113.1021 cm^3
• Polarizability: 38.877354 Å^3
• Polar Surface Area: 62.63 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.69
• LOG S: -2.4
• Polar Surface Area: 62.63 Å^2
• Rotatable Bonds: 6