1-[3-methoxy-5-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)phenyl]-3-{[1-methyl-2-(methylsulfanyl)-1H-imidazol-5-yl]methyl}urea

• ChemBase ID: 783050
• Molecular Formular: C16H20N8O2S
• Molecular Mass: 388.4474
• Monoisotopic Mass: 388.14299292
• SMILES: n1(nnnc1C)c1cc(NC(=O)NCc2n(c(nc2)SC)C)cc(c1)OC
• Canonical SMILES: COc1cc(NC(=O)NCc2cnc(n2C)SC)cc(c1)n1nnnc1C
• InChI: InChI=1S/C16H20N8O2S/c1-10-20-21-22-24(10)12-5-11(6-14(7-12)26-3)19-15(25)17-8-13-9-18-16(27-4)23(13)2/h5-7,9H,8H2,1-4H3,(H2,17,19,25)
• InChIKey: IEFOKARDIQIZBP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-methoxy-5-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)phenyl]-3-{[1-methyl-2-(methylsulfanyl)-1H-imidazol-5-yl]methyl}urea
• IUPAC Traditional name: 1-[3-methoxy-5-(5-methyl-1,2,3,4-tetrazol-1-yl)phenyl]-3-{[3-methyl-2-(methylsulfanyl)imidazol-4-yl]methyl}urea
• Synonyms: N-[3-methoxy-5-(5-methyl-1H-tetrazol-1-yl)phenyl]-N'-{[1-methyl-2-(methylthio)-1H-imidazol-5-yl]methyl}urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.92175
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.0713701
• LogD (pH = 7.4): 1.1646907
• Log P: 1.166052
• Molar Refractivity: 106.907 cm^3
• Polarizability: 39.08453 Å^3
• Polar Surface Area: 111.78 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.14
• LOG S: -3.0
• Polar Surface Area: 111.78 Å^2
• Rotatable Bonds: 6