4-[5-(furan-3-yl)-3-(propan-2-yl)-1H-1,2,4-triazol-1-yl]-3-methylpyridine

• ChemBase ID: 465984
• Molecular Formular: C15H16N4O
• Molecular Mass: 268.31374
• Monoisotopic Mass: 268.13241115
• SMILES: n1(c(nc(n1)C(C)C)c1cocc1)c1c(cncc1)C
• Canonical SMILES: Cc1cnccc1n1nc(nc1c1cocc1)C(C)C
• InChI: InChI=1S/C15H16N4O/c1-10(2)14-17-15(12-5-7-20-9-12)19(18-14)13-4-6-16-8-11(13)3/h4-10H,1-3H3
• InChIKey: LUVHNWRGRPBSMF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[5-(furan-3-yl)-3-(propan-2-yl)-1H-1,2,4-triazol-1-yl]-3-methylpyridine
• IUPAC Traditional name: 4-[5-(furan-3-yl)-3-isopropyl-1,2,4-triazol-1-yl]-3-methylpyridine
• Synonyms: 4-[5-(3-furyl)-3-isopropyl-1H-1,2,4-triazol-1-yl]-3-methylpyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.5287125
• LogD (pH = 7.4): 3.096035
• Log P: 3.5197146
• Molar Refractivity: 87.9189 cm^3
• Polarizability: 29.974323 Å^3
• Polar Surface Area: 56.74 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.28
• LOG S: -3.96
• Polar Surface Area: 56.74 Å^2
• Rotatable Bonds: 3