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

• ChemBase ID: 834632
• Molecular Formular: C19H27N5O3
• Molecular Mass: 373.44938
• Monoisotopic Mass: 373.21138975
• SMILES: n12c(cc(n1)CNC(=O)N(C)C)CN(Cc1cc(OCCO)ccc1)CC2
• Canonical SMILES: OCCOc1cccc(c1)CN1CCn2c(C1)cc(n2)CNC(=O)N(C)C
• InChI: InChI=1S/C19H27N5O3/c1-22(2)19(26)20-12-16-11-17-14-23(6-7-24(17)21-16)13-15-4-3-5-18(10-15)27-9-8-25/h3-5,10-11,25H,6-9,12-14H2,1-2H3,(H,20,26)
• InChIKey: SPMWPRMVDFRJCQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.6046
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.4130785
• LogD (pH = 7.4): -0.04133446
• Log P: 0.10757219
• Molar Refractivity: 114.6458 cm^3
• Polarizability: 39.513348 Å^3
• Polar Surface Area: 82.86 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.82
• LOG S: -2.53
• Polar Surface Area: 82.86 Å^2
• Rotatable Bonds: 7