1-({5-[3-(1H-1,2,3,4-tetrazol-1-yl)-1H-pyrazole-4-carbonyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}methyl)azepane

• ChemBase ID: 549924
• Molecular Formular: C18H24N10O
• Molecular Mass: 396.44956
• Monoisotopic Mass: 396.21345544
• SMILES: c1(c(n2nnnc2)n[nH]c1)C(=O)N1Cc2n(nc(c2)CN2CCCCCC2)CC1
• Canonical SMILES: O=C(c1c[nH]nc1n1cnnn1)N1CCn2c(C1)cc(n2)CN1CCCCCC1
• InChI: InChI=1S/C18H24N10O/c29-18(16-10-19-21-17(16)28-13-20-23-24-28)26-7-8-27-15(12-26)9-14(22-27)11-25-5-3-1-2-4-6-25/h9-10,13H,1-8,11-12H2,(H,19,21)
• InChIKey: GJVZFZVXDWPUOP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-({5-[3-(1H-1,2,3,4-tetrazol-1-yl)-1H-pyrazole-4-carbonyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}methyl)azepane
• IUPAC Traditional name: 1-({5-[3-(1,2,3,4-tetrazol-1-yl)-1H-pyrazole-4-carbonyl]-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}methyl)azepane
• Synonyms: 2-(1-azepanylmethyl)-5-{[3-(1H-tetrazol-1-yl)-1H-pyrazol-4-yl]carbonyl}-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.954498
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -1.9358339
• LogD (pH = 7.4): -0.18732497
• Log P: 0.4259169
• Molar Refractivity: 122.0536 cm^3
• Polarizability: 39.606274 Å^3
• Polar Surface Area: 113.65 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: -1.54
• LOG S: -2.08
• Polar Surface Area: 113.65 Å^2
• Rotatable Bonds: 4