5-(1-methoxypropyl)-3-(5-methylfuran-2-yl)-1-propyl-1H-1,2,4-triazole

• ChemBase ID: 386043
• Molecular Formular: C14H21N3O2
• Molecular Mass: 263.33544
• Monoisotopic Mass: 263.16337693
• SMILES: n1c(nn(c1C(OC)CC)CCC)c1oc(cc1)C
• Canonical SMILES: CCCn1nc(nc1C(OC)CC)c1ccc(o1)C
• InChI: InChI=1S/C14H21N3O2/c1-5-9-17-14(11(6-2)18-4)15-13(16-17)12-8-7-10(3)19-12/h7-8,11H,5-6,9H2,1-4H3
• InChIKey: FWXIARRONOTHCG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(1-methoxypropyl)-3-(5-methylfuran-2-yl)-1-propyl-1H-1,2,4-triazole
• IUPAC Traditional name: 5-(1-methoxypropyl)-3-(5-methylfuran-2-yl)-1-propyl-1,2,4-triazole
• Synonyms: 5-(1-methoxypropyl)-3-(5-methyl-2-furyl)-1-propyl-1H-1,2,4-triazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.0797474
• LogD (pH = 7.4): 3.079748
• Log P: 3.079748
• Molar Refractivity: 96.2718 cm^3
• Polarizability: 28.675669 Å^3
• Polar Surface Area: 53.08 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.87
• LOG S: -3.57
• Polar Surface Area: 53.08 Å^2
• Rotatable Bonds: 6