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

• ChemBase ID: 817776
• Molecular Formular: C13H18N4O2S
• Molecular Mass: 294.37262
• Monoisotopic Mass: 294.11504684
• SMILES: n1n(cc(n1)CC(SC)C)Cc1oc(C(=O)NC)cc1
• Canonical SMILES: CSC(Cc1nnn(c1)Cc1ccc(o1)C(=O)NC)C
• InChI: InChI=1S/C13H18N4O2S/c1-9(20-3)6-10-7-17(16-15-10)8-11-4-5-12(19-11)13(18)14-2/h4-5,7,9H,6,8H2,1-3H3,(H,14,18)
• InChIKey: SFZAFDPWXWMSLT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.071988
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.3015736
• LogD (pH = 7.4): 1.3015777
• Log P: 1.3015778
• Molar Refractivity: 90.3152 cm^3
• Polarizability: 29.565638 Å^3
• Polar Surface Area: 72.95 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.46
• LOG S: -1.74
• Polar Surface Area: 72.95 Å^2
• Rotatable Bonds: 6