N-[(5-methylfuran-2-yl)methyl]-[1,2,3,4]tetrazolo[1,5-a]pyridine-6-carboxamide

• ChemBase ID: 786516
• Molecular Formular: C12H11N5O2
• Molecular Mass: 257.24804
• Monoisotopic Mass: 257.09127462
• SMILES: n12c(nnn1)ccc(c2)C(=O)NCc1oc(cc1)C
• Canonical SMILES: Cc1ccc(o1)CNC(=O)c1ccc2n(c1)nnn2
• InChI: InChI=1S/C12H11N5O2/c1-8-2-4-10(19-8)6-13-12(18)9-3-5-11-14-15-16-17(11)7-9/h2-5,7H,6H2,1H3,(H,13,18)
• InChIKey: KBQNJFGKOPAGAG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(5-methylfuran-2-yl)methyl]-[1,2,3,4]tetrazolo[1,5-a]pyridine-6-carboxamide
• IUPAC Traditional name: N-[(5-methylfuran-2-yl)methyl]-[1,2,3,4]tetrazolo[1,5-a]pyridine-6-carboxamide
• Synonyms: N-[(5-methyl-2-furyl)methyl]tetrazolo[1,5-a]pyridine-6-carboxamide

CALCULATED PROPERTIES

JChem

• Molar Refractivity: 80.2791 cm^3
• Polarizability: 24.521626 Å^3
• Polar Surface Area: 85.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 13.380926
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.86152995
• LogD (pH = 7.4): 0.86152965
• Log P: 0.86153

供应商提供(Chembridge)

• Polar Surface Area: 85.32 Å^2
• Rotatable Bonds: 3
• H Acceptors: 5
• H Donor: 1
• Log P: 0.66
• LOG S: -1.64