2-[5-(2H-1,3-benzodioxol-5-yl)-3-(oxan-4-yl)-1H-1,2,4-triazol-1-yl]-6-methylpyridine

• ChemBase ID: 539603
• Molecular Formular: C20H20N4O3
• Molecular Mass: 364.3978
• Monoisotopic Mass: 364.15354052
• SMILES: n1(c(nc(n1)C1CCOCC1)c1cc2c(OCO2)cc1)c1nc(ccc1)C
• Canonical SMILES: Cc1cccc(n1)n1nc(nc1c1ccc2c(c1)OCO2)C1CCOCC1
• InChI: InChI=1S/C20H20N4O3/c1-13-3-2-4-18(21-13)24-20(15-5-6-16-17(11-15)27-12-26-16)22-19(23-24)14-7-9-25-10-8-14/h2-6,11,14H,7-10,12H2,1H3
• InChIKey: CIMSRWAMUOFMMY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[5-(2H-1,3-benzodioxol-5-yl)-3-(oxan-4-yl)-1H-1,2,4-triazol-1-yl]-6-methylpyridine
• IUPAC Traditional name: 2-[5-(2H-1,3-benzodioxol-5-yl)-3-(oxan-4-yl)-1,2,4-triazol-1-yl]-6-methylpyridine
• Synonyms: 2-[5-(1,3-benzodioxol-5-yl)-3-(tetrahydro-2H-pyran-4-yl)-1H-1,2,4-triazol-1-yl]-6-methylpyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 3.472464
• LogD (pH = 7.4): 3.4727576
• Log P: 3.4727614
• Molar Refractivity: 110.5855 cm^3
• Polarizability: 38.549168 Å^3
• Polar Surface Area: 71.29 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 2.56
• LOG S: -4.04
• Polar Surface Area: 71.29 Å^2
• Rotatable Bonds: 3