6-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2-methylpropyl)-1H-1,2,4-triazol-5-yl]-1,2-dihydropyridin-2-one

• ChemBase ID: 376312
• Molecular Formular: C19H20N4O3
• Molecular Mass: 352.3871
• Monoisotopic Mass: 352.15354052
• SMILES: c1(n(nc(n1)CC(C)C)c1cc2c(OCCO2)cc1)c1[nH]c(=O)ccc1
• Canonical SMILES: CC(Cc1nn(c(n1)c1cccc(=O)[nH]1)c1ccc2c(c1)OCCO2)C
• InChI: InChI=1S/C19H20N4O3/c1-12(2)10-17-21-19(14-4-3-5-18(24)20-14)23(22-17)13-6-7-15-16(11-13)26-9-8-25-15/h3-7,11-12H,8-10H2,1-2H3,(H,20,24)
• InChIKey: VLLSTRBXRBDSDD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2-methylpropyl)-1H-1,2,4-triazol-5-yl]-1,2-dihydropyridin-2-one
• IUPAC Traditional name: 6-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(2-methylpropyl)-1,2,4-triazol-3-yl]-1H-pyridin-2-one
• Synonyms: 6-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-isobutyl-1H-1,2,4-triazol-5-yl]pyridin-2(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.336535
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.264546
• LogD (pH = 7.4): 2.2640936
• Log P: 2.2645528
• Molar Refractivity: 100.0997 cm^3
• Polarizability: 37.39795 Å^3
• Polar Surface Area: 78.27 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: 3.12
• LOG S: -4.43
• Polar Surface Area: 82.03 Å^2
• Rotatable Bonds: 4