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

• ChemBase ID: 772012
• Molecular Formular: C18H17N7
• Molecular Mass: 331.37448
• Monoisotopic Mass: 331.15454358
• SMILES: c1(c2n(c3ccc(c4nc[nH]c4)cc3)ccn2)nn2c(c1)CNCC2
• Canonical SMILES: N1CCn2c(C1)cc(n2)c1nccn1c1ccc(cc1)c1c[nH]cn1
• InChI: InChI=1S/C18H17N7/c1-3-14(4-2-13(1)17-11-20-12-22-17)24-7-6-21-18(24)16-9-15-10-19-5-8-25(15)23-16/h1-4,6-7,9,11-12,19H,5,8,10H2,(H,20,22)
• InChIKey: UGEBVQIKLWKEJJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.908186
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.0164636
• LogD (pH = 7.4): 1.2159169
• Log P: 1.7963216
• Molar Refractivity: 126.5149 cm^3
• Polarizability: 38.54037 Å^3
• Polar Surface Area: 76.35 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.63
• LOG S: -2.0
• Polar Surface Area: 76.35 Å^2
• Rotatable Bonds: 3