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

• ChemBase ID: 328396
• Molecular Formular: C20H33N5O
• Molecular Mass: 359.50892
• Monoisotopic Mass: 359.2685107
• SMILES: n12c(cc(n1)CNC(=O)N(C)C)CN(C/C=C(/CCC=C(C)C)\C)CC2
• Canonical SMILES: C/C(=C\CN1CCn2c(C1)cc(n2)CNC(=O)N(C)C)/CCC=C(C)C
• InChI: InChI=1S/C20H33N5O/c1-16(2)7-6-8-17(3)9-10-24-11-12-25-19(15-24)13-18(22-25)14-21-20(26)23(4)5/h7,9,13H,6,8,10-12,14-15H2,1-5H3,(H,21,26)/b17-9+
• InChIKey: CCOSWWVEWMBDPS-RQZCQDPDSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.8113985
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.44275233
• LogD (pH = 7.4): 1.9930567
• Log P: 2.2518327
• Molar Refractivity: 120.1985 cm^3
• Polarizability: 41.016155 Å^3
• Polar Surface Area: 53.4 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.66
• LOG S: -4.09
• Polar Surface Area: 53.4 Å^2
• Rotatable Bonds: 7