2-[5-(4-fluorophenyl)-2H-1,2,3,4-tetrazol-2-yl]-N-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}acetamide

• ChemBase ID: 420201
• Molecular Formular: C16H17FN8O
• Molecular Mass: 356.3575832
• Monoisotopic Mass: 356.15093542
• SMILES: n1n(nnc1c1ccc(cc1)F)CC(=O)NCc1nn2c(c1)CNCC2
• Canonical SMILES: O=C(Cn1nnc(n1)c1ccc(cc1)F)NCc1nn2c(c1)CNCC2
• InChI: InChI=1S/C16H17FN8O/c17-12-3-1-11(2-4-12)16-20-23-25(22-16)10-15(26)19-8-13-7-14-9-18-5-6-24(14)21-13/h1-4,7,18H,5-6,8-10H2,(H,19,26)
• InChIKey: IJZHUMGHUHDYFS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[5-(4-fluorophenyl)-2H-1,2,3,4-tetrazol-2-yl]-N-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}acetamide
• IUPAC Traditional name: 2-[5-(4-fluorophenyl)-1,2,3,4-tetrazol-2-yl]-N-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}acetamide
• Synonyms: 2-[5-(4-fluorophenyl)-2H-tetrazol-2-yl]-N-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-ylmethyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.466534
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.3459682
• LogD (pH = 7.4): 0.33011308
• Log P: 0.75683254
• Molar Refractivity: 125.8064 cm^3
• Polarizability: 34.769672 Å^3
• Polar Surface Area: 102.55 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -0.53
• LOG S: -2.66
• Polar Surface Area: 102.55 Å^2
• Rotatable Bonds: 5