2-(2H-1,2,3-benzotriazol-2-yl)-1-[1-(2-hydroxyethyl)-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazol-5-yl]ethan-1-one

• ChemBase ID: 748085
• Molecular Formular: C15H16N6O2
• Molecular Mass: 312.32654
• Monoisotopic Mass: 312.13347378
• SMILES: n1(nc2c(n1)cccc2)CC(=O)N1Cc2c(C1)cnn2CCO
• Canonical SMILES: OCCn1ncc2c1CN(C2)C(=O)Cn1nc2c(n1)cccc2
• InChI: InChI=1S/C15H16N6O2/c22-6-5-20-14-9-19(8-11(14)7-16-20)15(23)10-21-17-12-3-1-2-4-13(12)18-21/h1-4,7,22H,5-6,8-10H2
• InChIKey: GTGJCEAQBVYKAM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2H-1,2,3-benzotriazol-2-yl)-1-[1-(2-hydroxyethyl)-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazol-5-yl]ethan-1-one
• IUPAC Traditional name: 2-(1,2,3-benzotriazol-2-yl)-1-[1-(2-hydroxyethyl)-4H,6H-pyrrolo[3,4-c]pyrazol-5-yl]ethanone
• Synonyms: 2-[5-(2H-1,2,3-benzotriazol-2-ylacetyl)-5,6-dihydropyrrolo[3,4-c]pyrazol-1(4H)-yl]ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.394795
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.26161584
• LogD (pH = 7.4): -0.2615651
• Log P: -0.26156443
• Molar Refractivity: 105.5368 cm^3
• Polarizability: 32.246826 Å^3
• Polar Surface Area: 89.07 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.33
• LOG S: -3.07
• Polar Surface Area: 89.07 Å^2
• Rotatable Bonds: 4