N-{[5-(4H-1,2,4-triazol-3-ylsulfanyl)furan-2-yl]methyl}pyridin-3-amine

• ChemBase ID: 375275
• Molecular Formular: C12H11N5OS
• Molecular Mass: 273.31364
• Monoisotopic Mass: 273.068431
• SMILES: c1(Sc2oc(cc2)CNc2cnccc2)[nH]cnn1
• Canonical SMILES: c1ccc(cn1)NCc1ccc(o1)Sc1nnc[nH]1
• InChI: InChI=1S/C12H11N5OS/c1-2-9(6-13-5-1)14-7-10-3-4-11(18-10)19-12-15-8-16-17-12/h1-6,8,14H,7H2,(H,15,16,17)
• InChIKey: LPBFCYQNWUJLLH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[5-(4H-1,2,4-triazol-3-ylsulfanyl)furan-2-yl]methyl}pyridin-3-amine
• IUPAC Traditional name: N-{[5-(4H-1,2,4-triazol-3-ylsulfanyl)furan-2-yl]methyl}pyridin-3-amine
• Synonyms: N-{[5-(4H-1,2,4-triazol-3-ylthio)-2-furyl]methyl}-3-pyridinamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.248117
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.67384535
• LogD (pH = 7.4): 0.79040974
• Log P: 0.8964401
• Molar Refractivity: 75.6801 cm^3
• Polarizability: 27.496006 Å^3
• Polar Surface Area: 79.63 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.16
• LOG S: -2.18
• Polar Surface Area: 79.63 Å^2
• Rotatable Bonds: 5