N-[3-(cyclohexylsulfanyl)propyl]-2-(1H-1,2,3,4-tetrazol-5-yl)benzamide

• ChemBase ID: 576197
• Molecular Formular: C17H23N5OS
• Molecular Mass: 345.46242
• Monoisotopic Mass: 345.16233138
• SMILES: c1(nnn[nH]1)c1c(C(=O)NCCCSC2CCCCC2)cccc1
• Canonical SMILES: O=C(c1ccccc1c1nnn[nH]1)NCCCSC1CCCCC1
• InChI: InChI=1S/C17H23N5OS/c23-17(18-11-6-12-24-13-7-2-1-3-8-13)15-10-5-4-9-14(15)16-19-21-22-20-16/h4-5,9-10,13H,1-3,6-8,11-12H2,(H,18,23)(H,19,20,21,22)
• InChIKey: YFQCBGTVTLYEFS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(cyclohexylsulfanyl)propyl]-2-(1H-1,2,3,4-tetrazol-5-yl)benzamide
• IUPAC Traditional name: N-[3-(cyclohexylsulfanyl)propyl]-2-(1H-1,2,3,4-tetrazol-5-yl)benzamide
• Synonyms: N-[3-(cyclohexylthio)propyl]-2-(1H-tetrazol-5-yl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.1342463
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.7392261
• LogD (pH = 7.4): 1.3256221
• Log P: 2.9280732
• Molar Refractivity: 110.3452 cm^3
• Polarizability: 37.4099 Å^3
• Polar Surface Area: 83.56 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.91
• LOG S: -4.2
• Polar Surface Area: 83.56 Å^2
• Rotatable Bonds: 7