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

• ChemBase ID: 763305
• Molecular Formular: C17H17N9
• Molecular Mass: 347.37718
• Monoisotopic Mass: 347.16069159
• SMILES: c1(nn2c(c1)CNCC2)c1n(Cc2n(nnn2)c2ccccc2)ccn1
• Canonical SMILES: c1ccc(cc1)n1nnnc1Cn1ccnc1c1nn2c(c1)CNCC2
• InChI: InChI=1S/C17H17N9/c1-2-4-13(5-3-1)26-16(20-22-23-26)12-24-8-7-19-17(24)15-10-14-11-18-6-9-25(14)21-15/h1-5,7-8,10,18H,6,9,11-12H2
• InChIKey: SSJKBIXXZWTUPR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.3122206
• LogD (pH = 7.4): 0.49075934
• Log P: 1.0588214
• Molar Refractivity: 119.5735 cm^3
• Polarizability: 37.151028 Å^3
• Polar Surface Area: 91.27 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -0.28
• LOG S: -1.8
• Polar Surface Area: 91.27 Å^2
• Rotatable Bonds: 4