4-{5-[1-(furan-2-ylmethyl)piperidin-3-yl]-3-methyl-1H-1,2,4-triazol-1-yl}-2-methylpyridine

• ChemBase ID: 720518
• Molecular Formular: C19H23N5O
• Molecular Mass: 337.41882
• Monoisotopic Mass: 337.19026038
• SMILES: c1(n(nc(n1)C)c1cc(ncc1)C)C1CN(Cc2occc2)CCC1
• Canonical SMILES: Cc1nn(c(n1)C1CCCN(C1)Cc1ccco1)c1ccnc(c1)C
• InChI: InChI=1S/C19H23N5O/c1-14-11-17(7-8-20-14)24-19(21-15(2)22-24)16-5-3-9-23(12-16)13-18-6-4-10-25-18/h4,6-8,10-11,16H,3,5,9,12-13H2,1-2H3
• InChIKey: DZJQHAIQILZYDO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{5-[1-(furan-2-ylmethyl)piperidin-3-yl]-3-methyl-1H-1,2,4-triazol-1-yl}-2-methylpyridine
• IUPAC Traditional name: 4-{5-[1-(furan-2-ylmethyl)piperidin-3-yl]-3-methyl-1,2,4-triazol-1-yl}-2-methylpyridine
• Synonyms: 4-{5-[1-(2-furylmethyl)piperidin-3-yl]-3-methyl-1H-1,2,4-triazol-1-yl}-2-methylpyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.896449
• LogD (pH = 7.4): 0.64222306
• Log P: 2.363258
• Molar Refractivity: 97.6693 cm^3
• Polarizability: 37.370995 Å^3
• Polar Surface Area: 59.98 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.61
• LOG S: -2.88
• Polar Surface Area: 59.98 Å^2
• Rotatable Bonds: 4