N-[2-(propylsulfanyl)ethyl]-[1,2,3,4]tetrazolo[1,5-a]pyridine-7-carboxamide

• ChemBase ID: 571849
• Molecular Formular: C11H15N5OS
• Molecular Mass: 265.3347
• Monoisotopic Mass: 265.09973113
• SMILES: c12n(nnn1)ccc(c2)C(=O)NCCSCCC
• Canonical SMILES: CCCSCCNC(=O)c1ccn2c(c1)nnn2
• InChI: InChI=1S/C11H15N5OS/c1-2-6-18-7-4-12-11(17)9-3-5-16-10(8-9)13-14-15-16/h3,5,8H,2,4,6-7H2,1H3,(H,12,17)
• InChIKey: PIFNZTJZWBUGBB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(propylsulfanyl)ethyl]-[1,2,3,4]tetrazolo[1,5-a]pyridine-7-carboxamide
• IUPAC Traditional name: N-[2-(propylsulfanyl)ethyl]-[1,2,3,4]tetrazolo[1,5-a]pyridine-7-carboxamide
• Synonyms: N-[2-(propylthio)ethyl]tetrazolo[1,5-a]pyridine-7-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.453072
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.4451704
• LogD (pH = 7.4): 1.4451702
• Log P: 1.4451705
• Molar Refractivity: 84.5736 cm^3
• Polarizability: 26.68003 Å^3
• Polar Surface Area: 72.18 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: 0.88
• LOG S: -1.89
• Polar Surface Area: 72.18 Å^2
• Rotatable Bonds: 6