3-(2-methyl-2H-1,2,3-benzotriazol-4-yl)-1-{2-[2-(propan-2-yl)-1,3-thiazol-4-yl]ethyl}urea

• ChemBase ID: 581554
• Molecular Formular: C16H20N6OS
• Molecular Mass: 344.4346
• Monoisotopic Mass: 344.14193029
• SMILES: c12nn(nc1cccc2NC(=O)NCCc1nc(sc1)C(C)C)C
• Canonical SMILES: O=C(Nc1cccc2c1nn(n2)C)NCCc1csc(n1)C(C)C
• InChI: InChI=1S/C16H20N6OS/c1-10(2)15-18-11(9-24-15)7-8-17-16(23)19-12-5-4-6-13-14(12)21-22(3)20-13/h4-6,9-10H,7-8H2,1-3H3,(H2,17,19,23)
• InChIKey: BOZVAJNYYZKGKU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-methyl-2H-1,2,3-benzotriazol-4-yl)-1-{2-[2-(propan-2-yl)-1,3-thiazol-4-yl]ethyl}urea
• IUPAC Traditional name: 1-[2-(2-isopropyl-1,3-thiazol-4-yl)ethyl]-3-(2-methyl-1,2,3-benzotriazol-4-yl)urea
• Synonyms: N-[2-(2-isopropyl-1,3-thiazol-4-yl)ethyl]-N'-(2-methyl-2H-1,2,3-benzotriazol-4-yl)urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.506369
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.6815758
• LogD (pH = 7.4): 2.6827142
• Log P: 2.6827614
• Molar Refractivity: 105.6729 cm^3
• Polarizability: 36.20685 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: 2.41
• LOG S: -3.77
• Polar Surface Area: 84.73 Å^2
• Rotatable Bonds: 5