5-[1-(furan-3-ylmethyl)-1H-1,2,3-triazol-4-yl]pyrimidine

• ChemBase ID: 572287
• Molecular Formular: C11H9N5O
• Molecular Mass: 227.22206
• Monoisotopic Mass: 227.08070993
• SMILES: c1(nnn(c1)Cc1cocc1)c1cncnc1
• Canonical SMILES: c1ncc(cn1)c1nnn(c1)Cc1cocc1
• InChI: InChI=1S/C11H9N5O/c1-2-17-7-9(1)5-16-6-11(14-15-16)10-3-12-8-13-4-10/h1-4,6-8H,5H2
• InChIKey: ZIKVLVIONKWODJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[1-(furan-3-ylmethyl)-1H-1,2,3-triazol-4-yl]pyrimidine
• IUPAC Traditional name: 5-[1-(furan-3-ylmethyl)-1,2,3-triazol-4-yl]pyrimidine
• Synonyms: 5-[1-(3-furylmethyl)-1H-1,2,3-triazol-4-yl]pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.9945083
• LogD (pH = 7.4): 0.9945139
• Log P: 0.994514
• Molar Refractivity: 71.8729 cm^3
• Polarizability: 23.653742 Å^3
• Polar Surface Area: 69.63 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: -0.04
• LOG S: -2.13
• Polar Surface Area: 69.63 Å^2
• Rotatable Bonds: 3