3-{2-[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}-1-(2-oxo-2,3-dihydro-1H-indol-5-yl)urea

• ChemBase ID: 645418
• Molecular Formular: C13H15N7O2S
• Molecular Mass: 333.3689
• Monoisotopic Mass: 333.10079376
• SMILES: c1(n(nnn1)C)SCCNC(=O)Nc1cc2c(NC(=O)C2)cc1
• Canonical SMILES: O=C(Nc1ccc2c(c1)CC(=O)N2)NCCSc1nnnn1C
• InChI: InChI=1S/C13H15N7O2S/c1-20-13(17-18-19-20)23-5-4-14-12(22)15-9-2-3-10-8(6-9)7-11(21)16-10/h2-3,6H,4-5,7H2,1H3,(H,16,21)(H2,14,15,22)
• InChIKey: UPGUWPKRMIFQAX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{2-[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}-1-(2-oxo-2,3-dihydro-1H-indol-5-yl)urea
• IUPAC Traditional name: 3-{2-[(1-methyl-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}-1-(2-oxo-1,3-dihydroindol-5-yl)urea
• Synonyms: N-{2-[(1-methyl-1H-tetrazol-5-yl)thio]ethyl}-N'-(2-oxo-2,3-dihydro-1H-indol-5-yl)urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.018117
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.43385953
• LogD (pH = 7.4): 0.43385854
• Log P: 0.43385956
• Molar Refractivity: 102.0223 cm^3
• Polarizability: 31.94328 Å^3
• Polar Surface Area: 113.83 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: -0.02
• LOG S: -2.92
• Polar Surface Area: 113.83 Å^2
• Rotatable Bonds: 5