N-methyl-5-{[4-(1-methyl-1H-imidazol-2-yl)-1H-1,2,3-triazol-1-yl]methyl}furan-2-carboxamide

• ChemBase ID: 364003
• Molecular Formular: C13H14N6O2
• Molecular Mass: 286.28926
• Monoisotopic Mass: 286.11782372
• SMILES: c1(nnn(c1)Cc1oc(C(=O)NC)cc1)c1n(ccn1)C
• Canonical SMILES: CNC(=O)c1ccc(o1)Cn1nnc(c1)c1nccn1C
• InChI: InChI=1S/C13H14N6O2/c1-14-13(20)11-4-3-9(21-11)7-19-8-10(16-17-19)12-15-5-6-18(12)2/h3-6,8H,7H2,1-2H3,(H,14,20)
• InChIKey: YAVLNJBAEOGBMP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-5-{[4-(1-methyl-1H-imidazol-2-yl)-1H-1,2,3-triazol-1-yl]methyl}furan-2-carboxamide
• IUPAC Traditional name: N-methyl-5-{[4-(1-methylimidazol-2-yl)-1,2,3-triazol-1-yl]methyl}furan-2-carboxamide
• Synonyms: N-methyl-5-{[4-(1-methyl-1H-imidazol-2-yl)-1H-1,2,3-triazol-1-yl]methyl}-2-furamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.069956
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.24635737
• LogD (pH = 7.4): 0.31414244
• Log P: 0.3150939
• Molar Refractivity: 96.7556 cm^3
• Polarizability: 28.088217 Å^3
• Polar Surface Area: 90.77 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -1.43
• LOG S: -1.38
• Polar Surface Area: 90.77 Å^2
• Rotatable Bonds: 4