N-[3-(cyclohexylsulfanyl)propyl]-5H,6H,7H,8H,9H-[1,2,3,4]tetrazolo[1,5-a]azepine-9-carboxamide

• ChemBase ID: 382208
• Molecular Formular: C16H27N5OS
• Molecular Mass: 337.48348
• Monoisotopic Mass: 337.19363151
• SMILES: c12n(nnn1)CCCCC2C(=O)NCCCSC1CCCCC1
• Canonical SMILES: O=C(C1CCCCn2c1nnn2)NCCCSC1CCCCC1
• InChI: InChI=1S/C16H27N5OS/c22-16(14-9-4-5-11-21-15(14)18-19-20-21)17-10-6-12-23-13-7-2-1-3-8-13/h13-14H,1-12H2,(H,17,22)
• InChIKey: MHTCCRBJRPJIIF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(cyclohexylsulfanyl)propyl]-5H,6H,7H,8H,9H-[1,2,3,4]tetrazolo[1,5-a]azepine-9-carboxamide
• IUPAC Traditional name: N-[3-(cyclohexylsulfanyl)propyl]-5H,6H,7H,8H,9H-[1,2,3,4]tetrazolo[1,5-a]azepine-9-carboxamide
• Synonyms: N-[3-(cyclohexylthio)propyl]-6,7,8,9-tetrahydro-5H-tetrazolo[1,5-a]azepine-9-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.473993
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.3432798
• LogD (pH = 7.4): 2.34328
• Log P: 2.34328
• Molar Refractivity: 106.0331 cm^3
• Polarizability: 35.76913 Å^3
• Polar Surface Area: 72.7 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: 1.44
• LOG S: -2.89
• Polar Surface Area: 72.7 Å^2
• Rotatable Bonds: 6