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

• ChemBase ID: 745211
• Molecular Formular: C14H16N6O2S
• Molecular Mass: 332.38084
• Monoisotopic Mass: 332.10554478
• SMILES: c1(C(=O)N(Cc2nc(c[nH]2)C)C)oc(cc1)CSc1[nH]cnn1
• Canonical SMILES: Cc1c[nH]c(n1)CN(C(=O)c1ccc(o1)CSc1nnc[nH]1)C
• InChI: InChI=1S/C14H16N6O2S/c1-9-5-15-12(18-9)6-20(2)13(21)11-4-3-10(22-11)7-23-14-16-8-17-19-14/h3-5,8H,6-7H2,1-2H3,(H,15,18)(H,16,17,19)
• InChIKey: XQQKEHLTIPHFQF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.902911
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.8834837
• LogD (pH = 7.4): -0.33585498
• Log P: -0.23964112
• Molar Refractivity: 88.9031 cm^3
• Polarizability: 32.418224 Å^3
• Polar Surface Area: 103.7 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.72
• LOG S: -2.32
• Polar Surface Area: 103.7 Å^2
• Rotatable Bonds: 6