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

• ChemBase ID: 515681
• Molecular Formular: C17H23N5O2S
• Molecular Mass: 361.46182
• Monoisotopic Mass: 361.157246
• SMILES: n12c(cc(n1)CNC(=O)N(C)C)CN(Cc1cc(sc1)C(=O)C)CC2
• Canonical SMILES: O=C(N(C)C)NCc1nn2c(c1)CN(CC2)Cc1csc(c1)C(=O)C
• InChI: InChI=1S/C17H23N5O2S/c1-12(23)16-6-13(11-25-16)9-21-4-5-22-15(10-21)7-14(19-22)8-18-17(24)20(2)3/h6-7,11H,4-5,8-10H2,1-3H3,(H,18,24)
• InChIKey: QSTPURULMZAJTB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.360429
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.33071586
• LogD (pH = 7.4): 0.42453694
• Log P: 0.42587435
• Molar Refractivity: 109.183 cm^3
• Polarizability: 36.96422 Å^3
• Polar Surface Area: 70.47 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: -0.73
• LOG S: -2.52
• Polar Surface Area: 70.47 Å^2
• Rotatable Bonds: 5