1-(1,3-benzothiazol-5-yl)-3-[3-methyl-1-(1-methyl-1H-1,2,4-triazol-5-yl)butyl]urea

• ChemBase ID: 536233
• Molecular Formular: C16H20N6OS
• Molecular Mass: 344.4346
• Monoisotopic Mass: 344.14193029
• SMILES: c1(ncnn1C)C(NC(=O)Nc1cc2ncsc2cc1)CC(C)C
• Canonical SMILES: CC(CC(c1ncnn1C)NC(=O)Nc1ccc2c(c1)ncs2)C
• InChI: InChI=1S/C16H20N6OS/c1-10(2)6-13(15-17-8-19-22(15)3)21-16(23)20-11-4-5-14-12(7-11)18-9-24-14/h4-5,7-10,13H,6H2,1-3H3,(H2,20,21,23)
• InChIKey: RTAQQHQXHSECEJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1,3-benzothiazol-5-yl)-3-[3-methyl-1-(1-methyl-1H-1,2,4-triazol-5-yl)butyl]urea
• IUPAC Traditional name: 1-(1,3-benzothiazol-5-yl)-3-[3-methyl-1-(2-methyl-1,2,4-triazol-3-yl)butyl]urea
• Synonyms: N-1,3-benzothiazol-5-yl-N'-[3-methyl-1-(1-methyl-1H-1,2,4-triazol-5-yl)butyl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.9833975
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.6029842
• LogD (pH = 7.4): 2.6031637
• Log P: 2.603167
• Molar Refractivity: 105.7497 cm^3
• Polarizability: 36.29072 Å^3
• Polar Surface Area: 84.73 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.97
• LOG S: -3.39
• Polar Surface Area: 84.73 Å^2
• Rotatable Bonds: 5