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

• ChemBase ID: 507396
• Molecular Formular: C16H16FN5OS
• Molecular Mass: 345.3945432
• Monoisotopic Mass: 345.10595938
• SMILES: c12n(nnn1)ccc(c2)C(=O)NCCCSCc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)CSCCCNC(=O)c1ccn2c(c1)nnn2
• InChI: InChI=1S/C16H16FN5OS/c17-14-4-2-12(3-5-14)11-24-9-1-7-18-16(23)13-6-8-22-15(10-13)19-20-21-22/h2-6,8,10H,1,7,9,11H2,(H,18,23)
• InChIKey: VKWNIGOLHMJQOC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.46404
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.6488822
• LogD (pH = 7.4): 2.6488822
• Log P: 2.6488824
• Molar Refractivity: 104.8414 cm^3
• Polarizability: 34.10334 Å^3
• Polar Surface Area: 72.18 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.8
• LOG S: -3.26
• Polar Surface Area: 72.18 Å^2
• Rotatable Bonds: 7