1-(4-{2-benzyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-5-carbonyl}-1H-pyrazol-3-yl)-1H-1,2,3,4-tetrazole

• ChemBase ID: 441470
• Molecular Formular: C18H17N9O
• Molecular Mass: 375.38728
• Monoisotopic Mass: 375.15560621
• SMILES: c1(c(n2nnnc2)n[nH]c1)C(=O)N1Cc2n(nc(c2)Cc2ccccc2)CC1
• Canonical SMILES: O=C(c1c[nH]nc1n1cnnn1)N1CCn2c(C1)cc(n2)Cc1ccccc1
• InChI: InChI=1S/C18H17N9O/c28-18(16-10-19-21-17(16)27-12-20-23-24-27)25-6-7-26-15(11-25)9-14(22-26)8-13-4-2-1-3-5-13/h1-5,9-10,12H,6-8,11H2,(H,19,21)
• InChIKey: AZNINUFSFDYQCU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-{2-benzyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-5-carbonyl}-1H-pyrazol-3-yl)-1H-1,2,3,4-tetrazole
• IUPAC Traditional name: 1-(4-{2-benzyl-4H,6H,7H-pyrazolo[1,5-a]pyrazine-5-carbonyl}-1H-pyrazol-3-yl)-1,2,3,4-tetrazole
• Synonyms: 2-benzyl-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: 12.954494
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.0735242
• LogD (pH = 7.4): 1.0738184
• Log P: 1.0738235
• Molar Refractivity: 116.6035 cm^3
• Polarizability: 37.255592 Å^3
• Polar Surface Area: 110.41 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: -0.65
• LOG S: -2.69
• Polar Surface Area: 110.41 Å^2
• Rotatable Bonds: 4