N'-[2-(methylsulfanyl)phenyl]-N-[1-(1H-1,2,3,4-tetrazol-5-yl)ethyl]butanediamide

• ChemBase ID: 853463
• Molecular Formular: C14H18N6O2S
• Molecular Mass: 334.39672
• Monoisotopic Mass: 334.12119485
• SMILES: c1(nnn[nH]1)C(NC(=O)CCC(=O)Nc1c(SC)cccc1)C
• Canonical SMILES: CSc1ccccc1NC(=O)CCC(=O)NC(c1nnn[nH]1)C
• InChI: InChI=1S/C14H18N6O2S/c1-9(14-17-19-20-18-14)15-12(21)7-8-13(22)16-10-5-3-4-6-11(10)23-2/h3-6,9H,7-8H2,1-2H3,(H,15,21)(H,16,22)(H,17,18,19,20)
• InChIKey: AKHVAYYFNMZGFC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N'-[2-(methylsulfanyl)phenyl]-N-[1-(1H-1,2,3,4-tetrazol-5-yl)ethyl]butanediamide
• IUPAC Traditional name: N'-[2-(methylsulfanyl)phenyl]-N-[1-(1H-1,2,3,4-tetrazol-5-yl)ethyl]succinamide
• Synonyms: N-[2-(methylthio)phenyl]-N'-[1-(1H-tetrazol-5-yl)ethyl]succinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.0463123
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.5365881
• LogD (pH = 7.4): -0.9011767
• Log P: 0.7029632
• Molar Refractivity: 91.9862 cm^3
• Polarizability: 33.38998 Å^3
• Polar Surface Area: 112.66 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: -0.18
• LOG S: -2.79
• Polar Surface Area: 112.66 Å^2
• Rotatable Bonds: 7