3-{2-[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}-1-(1-methyl-1H-indazol-6-yl)urea

• ChemBase ID: 785389
• Molecular Formular: C13H16N8OS
• Molecular Mass: 332.38414
• Monoisotopic Mass: 332.11677817
• SMILES: c1(n(nnn1)C)SCCNC(=O)Nc1cc2n(ncc2cc1)C
• Canonical SMILES: O=C(Nc1ccc2c(c1)n(C)nc2)NCCSc1nnnn1C
• InChI: InChI=1S/C13H16N8OS/c1-20-11-7-10(4-3-9(11)8-15-20)16-12(22)14-5-6-23-13-17-18-19-21(13)2/h3-4,7-8H,5-6H2,1-2H3,(H2,14,16,22)
• InChIKey: GKTMAFFHGIGSJY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{2-[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}-1-(1-methyl-1H-indazol-6-yl)urea
• IUPAC Traditional name: 3-{2-[(1-methyl-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}-1-(1-methylindazol-6-yl)urea
• Synonyms: N-(1-methyl-1H-indazol-6-yl)-N'-{2-[(1-methyl-1H-tetrazol-5-yl)thio]ethyl}urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.134855
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.7817779
• LogD (pH = 7.4): 0.78179216
• Log P: 0.7817931
• Molar Refractivity: 113.7265 cm^3
• Polarizability: 33.78253 Å^3
• Polar Surface Area: 102.55 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.16
• LOG S: -2.61
• Polar Surface Area: 102.55 Å^2
• Rotatable Bonds: 5