2-[1-(2H-1,3-benzodioxol-5-yl)-5-[3-(1H-1,2,4-triazol-1-yl)propyl]-1H-1,2,4-triazol-3-yl]pyridine

• ChemBase ID: 793598
• Molecular Formular: C19H17N7O2
• Molecular Mass: 375.38398
• Monoisotopic Mass: 375.14437282
• SMILES: n1n(c(nc1c1ncccc1)CCCn1ncnc1)c1cc2c(OCO2)cc1
• Canonical SMILES: c1ccc(nc1)c1nn(c(n1)CCCn1cncn1)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C19H17N7O2/c1-2-8-21-15(4-1)19-23-18(5-3-9-25-12-20-11-22-25)26(24-19)14-6-7-16-17(10-14)28-13-27-16/h1-2,4,6-8,10-12H,3,5,9,13H2
• InChIKey: APMSWXADVXZKKR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[1-(2H-1,3-benzodioxol-5-yl)-5-[3-(1H-1,2,4-triazol-1-yl)propyl]-1H-1,2,4-triazol-3-yl]pyridine
• IUPAC Traditional name: 2-[1-(2H-1,3-benzodioxol-5-yl)-5-[3-(1,2,4-triazol-1-yl)propyl]-1,2,4-triazol-3-yl]pyridine
• Synonyms: 2-{1-(1,3-benzodioxol-5-yl)-5-[3-(1H-1,2,4-triazol-1-yl)propyl]-1H-1,2,4-triazol-3-yl}pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 2.464417
• LogD (pH = 7.4): 2.464663
• Log P: 2.4646661
• Molar Refractivity: 123.7144 cm^3
• Polarizability: 39.266205 Å^3
• Polar Surface Area: 92.77 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 2.25
• LOG S: -3.86
• Polar Surface Area: 92.77 Å^2
• Rotatable Bonds: 6