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

• ChemBase ID: 422335
• Molecular Formular: C16H18N6O2S
• Molecular Mass: 358.41812
• Monoisotopic Mass: 358.12119485
• SMILES: c1([nH]cnn1)SCc1oc(C(=O)NCCCNc2cnccc2)cc1
• Canonical SMILES: O=C(c1ccc(o1)CSc1nnc[nH]1)NCCCNc1cccnc1
• InChI: InChI=1S/C16H18N6O2S/c23-15(19-8-2-7-18-12-3-1-6-17-9-12)14-5-4-13(24-14)10-25-16-20-11-21-22-16/h1,3-6,9,11,18H,2,7-8,10H2,(H,19,23)(H,20,21,22)
• InChIKey: PXWLLHHQHVRADP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.859841
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.47754356
• LogD (pH = 7.4): -0.20143606
• Log P: -0.15707059
• Molar Refractivity: 99.5118 cm^3
• Polarizability: 35.89139 Å^3
• Polar Surface Area: 108.73 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 0.77
• LOG S: -2.47
• Polar Surface Area: 108.73 Å^2
• Rotatable Bonds: 9