N-(3-{[(2-fluorophenyl)methyl]sulfanyl}propyl)-5H,6H,7H,8H,9H-[1,2,3,4]tetrazolo[1,5-a]azepine-9-carboxamide

• ChemBase ID: 361696
• Molecular Formular: C17H22FN5OS
• Molecular Mass: 363.4528832
• Monoisotopic Mass: 363.15290957
• SMILES: c12n(nnn1)CCCCC2C(=O)NCCCSCc1c(F)cccc1
• Canonical SMILES: O=C(C1CCCCn2c1nnn2)NCCCSCc1ccccc1F
• InChI: InChI=1S/C17H22FN5OS/c18-15-8-2-1-6-13(15)12-25-11-5-9-19-17(24)14-7-3-4-10-23-16(14)20-21-22-23/h1-2,6,8,14H,3-5,7,9-12H2,(H,19,24)
• InChIKey: CFXNMBNGFJCAEN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-{[(2-fluorophenyl)methyl]sulfanyl}propyl)-5H,6H,7H,8H,9H-[1,2,3,4]tetrazolo[1,5-a]azepine-9-carboxamide
• IUPAC Traditional name: N-(3-{[(2-fluorophenyl)methyl]sulfanyl}propyl)-5H,6H,7H,8H,9H-[1,2,3,4]tetrazolo[1,5-a]azepine-9-carboxamide
• Synonyms: N-{3-[(2-fluorobenzyl)thio]propyl}-6,7,8,9-tetrahydro-5H-tetrazolo[1,5-a]azepine-9-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.670099
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.5149624
• LogD (pH = 7.4): 2.5149624
• Log P: 2.5149624
• Molar Refractivity: 109.7987 cm^3
• Polarizability: 36.57216 Å^3
• Polar Surface Area: 72.7 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: 1.11
• LOG S: -2.8
• Polar Surface Area: 72.7 Å^2
• Rotatable Bonds: 7