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

• ChemBase ID: 506954
• Molecular Formular: C18H18N8
• Molecular Mass: 346.38912
• Monoisotopic Mass: 346.16544262
• SMILES: c1(c2n(c3ccc(c4nnc([nH]4)C)cc3)ccn2)nn2c(c1)CNCC2
• Canonical SMILES: Cc1nnc([nH]1)c1ccc(cc1)n1ccnc1c1nn2c(c1)CNCC2
• InChI: InChI=1S/C18H18N8/c1-12-21-17(23-22-12)13-2-4-14(5-3-13)25-8-7-20-18(25)16-10-15-11-19-6-9-26(15)24-16/h2-5,7-8,10,19H,6,9,11H2,1H3,(H,21,22,23)
• InChIKey: YVHTYWMYHDJOLH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.739644
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.3837948
• LogD (pH = 7.4): 0.3674398
• Log P: 0.95062923
• Molar Refractivity: 141.5092 cm^3
• Polarizability: 38.706657 Å^3
• Polar Surface Area: 89.24 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.29
• LOG S: -1.78
• Polar Surface Area: 89.24 Å^2
• Rotatable Bonds: 3