N-{2-[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}-2-(2-phenyl-1H-imidazol-1-yl)acetamide

• ChemBase ID: 670116
• Molecular Formular: C15H17N7OS
• Molecular Mass: 343.40678
• Monoisotopic Mass: 343.1215292
• SMILES: c1(n(nnn1)C)SCCNC(=O)Cn1c(ncc1)c1ccccc1
• Canonical SMILES: O=C(Cn1ccnc1c1ccccc1)NCCSc1nnnn1C
• InChI: InChI=1S/C15H17N7OS/c1-21-15(18-19-20-21)24-10-8-16-13(23)11-22-9-7-17-14(22)12-5-3-2-4-6-12/h2-7,9H,8,10-11H2,1H3,(H,16,23)
• InChIKey: JDBASRNNKGARDU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}-2-(2-phenyl-1H-imidazol-1-yl)acetamide
• IUPAC Traditional name: N-{2-[(1-methyl-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}-2-(2-phenylimidazol-1-yl)acetamide
• Synonyms: N-{2-[(1-methyl-1H-tetrazol-5-yl)thio]ethyl}-2-(2-phenyl-1H-imidazol-1-yl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.924623
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.669519
• LogD (pH = 7.4): 1.2132211
• Log P: 1.2319074
• Molar Refractivity: 115.8156 cm^3
• Polarizability: 35.49399 Å^3
• Polar Surface Area: 90.52 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.71
• LOG S: -2.31
• Polar Surface Area: 90.52 Å^2
• Rotatable Bonds: 7