3-(furan-2-yl)-2-[(2-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}-1H-imidazol-1-yl)methyl]propan-1-ol

• ChemBase ID: 590669
• Molecular Formular: C17H21N5O2
• Molecular Mass: 327.38094
• Monoisotopic Mass: 327.16952494
• SMILES: c1(nn2c(c1)CNCC2)c1n(CC(Cc2occc2)CO)ccn1
• Canonical SMILES: OCC(Cn1ccnc1c1nn2c(c1)CNCC2)Cc1ccco1
• InChI: InChI=1S/C17H21N5O2/c23-12-13(8-15-2-1-7-24-15)11-21-5-4-19-17(21)16-9-14-10-18-3-6-22(14)20-16/h1-2,4-5,7,9,13,18,23H,3,6,8,10-12H2
• InChIKey: KJHQEVNLZFRDPY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(furan-2-yl)-2-[(2-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}-1H-imidazol-1-yl)methyl]propan-1-ol
• IUPAC Traditional name: 3-(furan-2-yl)-2-[(2-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}imidazol-1-yl)methyl]propan-1-ol
• Synonyms: 3-(2-furyl)-2-{[2-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)-1H-imidazol-1-yl]methyl}-1-propanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.406774
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.8258681
• LogD (pH = 7.4): -0.012641877
• Log P: 0.5556506
• Molar Refractivity: 111.514 cm^3
• Polarizability: 34.76246 Å^3
• Polar Surface Area: 81.04 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.81
• LOG S: -1.2
• Polar Surface Area: 81.04 Å^2
• Rotatable Bonds: 6