3-[1-(2H-1,3-benzodioxol-5-yl)-3-(2-methylpropyl)-1H-1,2,4-triazol-5-yl]pyridin-2-ol

• ChemBase ID: 442182
• Molecular Formular: C18H18N4O3
• Molecular Mass: 338.36052
• Monoisotopic Mass: 338.13789046
• SMILES: c1(n(nc(n1)CC(C)C)c1cc2c(OCO2)cc1)c1c(nccc1)O
• Canonical SMILES: CC(Cc1nn(c(n1)c1cccnc1O)c1ccc2c(c1)OCO2)C
• InChI: InChI=1S/C18H18N4O3/c1-11(2)8-16-20-17(13-4-3-7-19-18(13)23)22(21-16)12-5-6-14-15(9-12)25-10-24-14/h3-7,9,11H,8,10H2,1-2H3,(H,19,23)
• InChIKey: JBJRXSGSVYXIEY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[1-(2H-1,3-benzodioxol-5-yl)-3-(2-methylpropyl)-1H-1,2,4-triazol-5-yl]pyridin-2-ol
• IUPAC Traditional name: 3-[2-(2H-1,3-benzodioxol-5-yl)-5-(2-methylpropyl)-1,2,4-triazol-3-yl]pyridin-2-ol
• Synonyms: 3-[1-(1,3-benzodioxol-5-yl)-3-isobutyl-1H-1,2,4-triazol-5-yl]pyridin-2-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.792163
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 4.0654197
• LogD (pH = 7.4): 4.0652986
• Log P: 4.0654707
• Molar Refractivity: 103.0007 cm^3
• Polarizability: 36.258266 Å^3
• Polar Surface Area: 82.29 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: 3.55
• LOG S: -4.7
• Polar Surface Area: 82.29 Å^2
• Rotatable Bonds: 4