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

• ChemBase ID: 668588
• Molecular Formular: C17H23N5OS
• Molecular Mass: 345.46242
• Monoisotopic Mass: 345.16233138
• SMILES: n1(nnnc1)c1ccc(C(=O)NCCCSC2CCCCC2)cc1
• Canonical SMILES: O=C(c1ccc(cc1)n1cnnn1)NCCCSC1CCCCC1
• InChI: InChI=1S/C17H23N5OS/c23-17(18-11-4-12-24-16-5-2-1-3-6-16)14-7-9-15(10-8-14)22-13-19-20-21-22/h7-10,13,16H,1-6,11-12H2,(H,18,23)
• InChIKey: PKZPXTKBNUCSHP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.210995
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.684937
• LogD (pH = 7.4): 2.6849375
• Log P: 2.6849375
• Molar Refractivity: 99.9179 cm^3
• Polarizability: 37.3992 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: 2.91
• LOG S: -4.2
• Polar Surface Area: 72.7 Å^2
• Rotatable Bonds: 7