2-[1-(1-{[1,2,4]triazolo[3,4-a]phthalazin-6-yl}piperidin-4-yl)-1H-1,2,3-triazol-4-yl]ethan-1-ol

• ChemBase ID: 794522
• Molecular Formular: C18H20N8O
• Molecular Mass: 364.4044
• Monoisotopic Mass: 364.1760073
• SMILES: n12nc(c3c(c1nnc2)cccc3)N1CCC(n2nnc(c2)CCO)CC1
• Canonical SMILES: OCCc1nnn(c1)C1CCN(CC1)c1nn2cnnc2c2c1cccc2
• InChI: InChI=1S/C18H20N8O/c27-10-7-13-11-25(23-20-13)14-5-8-24(9-6-14)18-16-4-2-1-3-15(16)17-21-19-12-26(17)22-18/h1-4,11-12,14,27H,5-10H2
• InChIKey: ARDIOIHQGFVKIN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[1-(1-{[1,2,4]triazolo[3,4-a]phthalazin-6-yl}piperidin-4-yl)-1H-1,2,3-triazol-4-yl]ethan-1-ol
• IUPAC Traditional name: 2-[1-(1-{[1,2,4]triazolo[3,4-a]phthalazin-6-yl}piperidin-4-yl)-1,2,3-triazol-4-yl]ethanol
• Synonyms: 2-[1-(1-[1,2,4]triazolo[3,4-a]phthalazin-6-ylpiperidin-4-yl)-1H-1,2,3-triazol-4-yl]ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.52424
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 0.7924415
• LogD (pH = 7.4): 0.7924999
• Log P: 0.7925007
• Molar Refractivity: 124.9566 cm^3
• Polarizability: 38.321705 Å^3
• Polar Surface Area: 97.26 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: -0.04
• LOG S: -4.24
• Polar Surface Area: 97.26 Å^2
• Rotatable Bonds: 5