2-[3-cyclopropyl-5-(2,3-dihydro-1,4-benzodioxin-2-yl)-1H-1,2,4-triazol-1-yl]pyridine

• ChemBase ID: 370260
• Molecular Formular: C18H16N4O2
• Molecular Mass: 320.34524
• Monoisotopic Mass: 320.12732577
• SMILES: c1(n(nc(n1)C1CC1)c1ncccc1)C1Oc2c(OC1)cccc2
• Canonical SMILES: c1ccc(nc1)n1nc(nc1C1COc2c(O1)cccc2)C1CC1
• InChI: InChI=1S/C18H16N4O2/c1-2-6-14-13(5-1)23-11-15(24-14)18-20-17(12-8-9-12)21-22(18)16-7-3-4-10-19-16/h1-7,10,12,15H,8-9,11H2
• InChIKey: MADRJIBRTMNPPG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-cyclopropyl-5-(2,3-dihydro-1,4-benzodioxin-2-yl)-1H-1,2,4-triazol-1-yl]pyridine
• IUPAC Traditional name: 2-[3-cyclopropyl-5-(2,3-dihydro-1,4-benzodioxin-2-yl)-1,2,4-triazol-1-yl]pyridine
• Synonyms: 2-[3-cyclopropyl-5-(2,3-dihydro-1,4-benzodioxin-2-yl)-1H-1,2,4-triazol-1-yl]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.445754
• LogD (pH = 7.4): 3.4457815
• Log P: 3.4457817
• Molar Refractivity: 88.4163 cm^3
• Polarizability: 33.579075 Å^3
• Polar Surface Area: 62.06 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.7
• LOG S: -3.84
• Polar Surface Area: 62.06 Å^2
• Rotatable Bonds: 3