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

• ChemBase ID: 712883
• Molecular Formular: C19H27N5O
• Molecular Mass: 341.45058
• Monoisotopic Mass: 341.22156051
• SMILES: n12c(cc(n1)CNC(=O)N(C)C)CN(Cc1c(CC)cccc1)CC2
• Canonical SMILES: CCc1ccccc1CN1CCn2c(C1)cc(n2)CNC(=O)N(C)C
• InChI: InChI=1S/C19H27N5O/c1-4-15-7-5-6-8-16(15)13-23-9-10-24-18(14-23)11-17(21-24)12-20-19(25)22(2)3/h5-8,11H,4,9-10,12-14H2,1-3H3,(H,20,25)
• InChIKey: CDPIFYOOCRYJHV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.803062
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.31099966
• LogD (pH = 7.4): 1.7380192
• Log P: 1.9133356
• Molar Refractivity: 111.5325 cm^3
• Polarizability: 38.120064 Å^3
• Polar Surface Area: 53.4 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.23
• LOG S: -2.74
• Polar Surface Area: 53.4 Å^2
• Rotatable Bonds: 5