3-[5-(2-methylpropyl)-4H-1,2,4-triazol-3-yl]-1-{[2-(thiophen-2-yl)-1,3-thiazol-4-yl]methyl}urea

• ChemBase ID: 704972
• Molecular Formular: C15H18N6OS2
• Molecular Mass: 362.47302
• Monoisotopic Mass: 362.09835123
• SMILES: c1([nH]c(nn1)CC(C)C)NC(=O)NCc1nc(sc1)c1sccc1
• Canonical SMILES: CC(Cc1nnc([nH]1)NC(=O)NCc1csc(n1)c1cccs1)C
• InChI: InChI=1S/C15H18N6OS2/c1-9(2)6-12-18-14(21-20-12)19-15(22)16-7-10-8-24-13(17-10)11-4-3-5-23-11/h3-5,8-9H,6-7H2,1-2H3,(H3,16,18,19,20,21,22)
• InChIKey: HSERKRNXERDENI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[5-(2-methylpropyl)-4H-1,2,4-triazol-3-yl]-1-{[2-(thiophen-2-yl)-1,3-thiazol-4-yl]methyl}urea
• IUPAC Traditional name: 3-[5-(2-methylpropyl)-4H-1,2,4-triazol-3-yl]-1-{[2-(thiophen-2-yl)-1,3-thiazol-4-yl]methyl}urea
• Synonyms: N-(5-isobutyl-4H-1,2,4-triazol-3-yl)-N'-{[2-(2-thienyl)-1,3-thiazol-4-yl]methyl}urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.660218
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 2.5276659
• LogD (pH = 7.4): 2.5076196
• Log P: 2.5282595
• Molar Refractivity: 106.6462 cm^3
• Polarizability: 35.960873 Å^3
• Polar Surface Area: 95.59 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 3.43
• LOG S: -4.77
• Polar Surface Area: 95.59 Å^2
• Rotatable Bonds: 6