1-[1-(furan-2-yl)ethyl]-4-[1-(2-methoxyphenyl)-1H-pyrazol-4-yl]-1H-1,2,3-triazole

• ChemBase ID: 724573
• Molecular Formular: C18H17N5O2
• Molecular Mass: 335.35988
• Monoisotopic Mass: 335.13822481
• SMILES: n1(nnc(c2cn(nc2)c2c(OC)cccc2)c1)C(c1occc1)C
• Canonical SMILES: COc1ccccc1n1ncc(c1)c1nnn(c1)C(c1ccco1)C
• InChI: InChI=1S/C18H17N5O2/c1-13(17-8-5-9-25-17)22-12-15(20-21-22)14-10-19-23(11-14)16-6-3-4-7-18(16)24-2/h3-13H,1-2H3
• InChIKey: SOXQMSNKQKYBHG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[1-(furan-2-yl)ethyl]-4-[1-(2-methoxyphenyl)-1H-pyrazol-4-yl]-1H-1,2,3-triazole
• IUPAC Traditional name: 1-[1-(furan-2-yl)ethyl]-4-[1-(2-methoxyphenyl)pyrazol-4-yl]-1,2,3-triazole
• Synonyms: 1-[1-(2-furyl)ethyl]-4-[1-(2-methoxyphenyl)-1H-pyrazol-4-yl]-1H-1,2,3-triazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.182736
• LogD (pH = 7.4): 3.1827476
• Log P: 3.1827478
• Molar Refractivity: 104.3298 cm^3
• Polarizability: 36.881355 Å^3
• Polar Surface Area: 70.9 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.11
• LOG S: -4.3
• Polar Surface Area: 70.9 Å^2
• Rotatable Bonds: 5