2-{5-[1-(1-phenylethyl)-1H-1,2,3,4-tetrazol-5-yl]-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazol-1-yl}ethan-1-ol

• ChemBase ID: 443644
• Molecular Formular: C16H19N7O
• Molecular Mass: 325.36836
• Monoisotopic Mass: 325.16510826
• SMILES: c1(n(nnn1)C(c1ccccc1)C)N1Cc2c(C1)cnn2CCO
• Canonical SMILES: OCCn1ncc2c1CN(C2)c1nnnn1C(c1ccccc1)C
• InChI: InChI=1S/C16H19N7O/c1-12(13-5-3-2-4-6-13)23-16(18-19-20-23)21-10-14-9-17-22(7-8-24)15(14)11-21/h2-6,9,12,24H,7-8,10-11H2,1H3
• InChIKey: ISTXJFLXQSWPRZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{5-[1-(1-phenylethyl)-1H-1,2,3,4-tetrazol-5-yl]-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazol-1-yl}ethan-1-ol
• IUPAC Traditional name: 2-{5-[1-(1-phenylethyl)-1,2,3,4-tetrazol-5-yl]-4H,6H-pyrrolo[3,4-c]pyrazol-1-yl}ethanol
• Synonyms: 2-[5-[1-(1-phenylethyl)-1H-tetrazol-5-yl]-5,6-dihydropyrrolo[3,4-c]pyrazol-1(4H)-yl]ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.394794
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.419462
• LogD (pH = 7.4): 1.4195126
• Log P: 1.4195133
• Molar Refractivity: 114.7083 cm^3
• Polarizability: 33.3246 Å^3
• Polar Surface Area: 84.89 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.41
• LOG S: -2.53
• Polar Surface Area: 84.89 Å^2
• Rotatable Bonds: 5