N-methyl-N-{3-[(4-methylphenyl)sulfanyl]propyl}-[1,2,3,4]tetrazolo[1,5-a]pyridine-7-carboxamide

• ChemBase ID: 776111
• Molecular Formular: C17H19N5OS
• Molecular Mass: 341.43066
• Monoisotopic Mass: 341.13103125
• SMILES: c12n(nnn1)ccc(c2)C(=O)N(CCCSc1ccc(cc1)C)C
• Canonical SMILES: Cc1ccc(cc1)SCCCN(C(=O)c1ccn2c(c1)nnn2)C
• InChI: InChI=1S/C17H19N5OS/c1-13-4-6-15(7-5-13)24-11-3-9-21(2)17(23)14-8-10-22-16(12-14)18-19-20-22/h4-8,10,12H,3,9,11H2,1-2H3
• InChIKey: DVOQMLQDWRODSX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-N-{3-[(4-methylphenyl)sulfanyl]propyl}-[1,2,3,4]tetrazolo[1,5-a]pyridine-7-carboxamide
• IUPAC Traditional name: N-methyl-N-{3-[(4-methylphenyl)sulfanyl]propyl}-[1,2,3,4]tetrazolo[1,5-a]pyridine-7-carboxamide
• Synonyms: N-methyl-N-{3-[(4-methylphenyl)thio]propyl}tetrazolo[1,5-a]pyridine-7-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.000466
• LogD (pH = 7.4): 3.000466
• Log P: 3.000466
• Molar Refractivity: 109.8263 cm^3
• Polarizability: 36.141167 Å^3
• Polar Surface Area: 63.39 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.81
• LOG S: -3.23
• Polar Surface Area: 63.39 Å^2
• Rotatable Bonds: 6