N-cyclohexyl-N-[2-(ethylsulfanyl)ethyl]-2-(1H-1,2,3,4-tetrazol-5-yl)benzamide

• ChemBase ID: 863844
• Molecular Formular: C18H25N5OS
• Molecular Mass: 359.489
• Monoisotopic Mass: 359.17798145
• SMILES: C(=O)(c1c(c2nnn[nH]2)cccc1)N(C1CCCCC1)CCSCC
• Canonical SMILES: CCSCCN(C(=O)c1ccccc1c1nnn[nH]1)C1CCCCC1
• InChI: InChI=1S/C18H25N5OS/c1-2-25-13-12-23(14-8-4-3-5-9-14)18(24)16-11-7-6-10-15(16)17-19-21-22-20-17/h6-7,10-11,14H,2-5,8-9,12-13H2,1H3,(H,19,20,21,22)
• InChIKey: URGKPZURAVLFNZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclohexyl-N-[2-(ethylsulfanyl)ethyl]-2-(1H-1,2,3,4-tetrazol-5-yl)benzamide
• IUPAC Traditional name: N-cyclohexyl-N-[2-(ethylsulfanyl)ethyl]-2-(1H-1,2,3,4-tetrazol-5-yl)benzamide
• Synonyms: N-cyclohexyl-N-[2-(ethylthio)ethyl]-2-(1H-tetrazol-5-yl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.133177
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.206983
• LogD (pH = 7.4): 1.7939942
• Log P: 3.396468
• Molar Refractivity: 115.2299 cm^3
• Polarizability: 39.24927 Å^3
• Polar Surface Area: 74.77 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: 3.11
• LOG S: -4.47
• Polar Surface Area: 74.77 Å^2
• Rotatable Bonds: 7