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

• ChemBase ID: 328083
• Molecular Formular: C18H17N7
• Molecular Mass: 331.37448
• Monoisotopic Mass: 331.15454358
• SMILES: c1(c2n(c3cc(n4nccc4)ccc3)ccn2)nn2c(c1)CNCC2
• Canonical SMILES: c1cc(cc(c1)n1cccn1)n1ccnc1c1nn2c(c1)CNCC2
• InChI: InChI=1S/C18H17N7/c1-3-14(11-15(4-1)24-8-2-5-21-24)23-9-7-20-18(23)17-12-16-13-19-6-10-25(16)22-17/h1-5,7-9,11-12,19H,6,10,13H2
• InChIKey: SVHALSITJYTLKB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(1H-pyrazol-1-yl)phenyl]-2-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}-1H-imidazole
• IUPAC Traditional name: 1-[3-(pyrazol-1-yl)phenyl]-2-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}imidazole
• Synonyms: 2-{1-[3-(1H-pyrazol-1-yl)phenyl]-1H-imidazol-2-yl}-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.36492804
• LogD (pH = 7.4): 1.4006121
• Log P: 1.9675344
• Molar Refractivity: 127.1576 cm^3
• Polarizability: 37.83637 Å^3
• Polar Surface Area: 65.49 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.21
• LOG S: -1.64
• Polar Surface Area: 65.49 Å^2
• Rotatable Bonds: 3