3-[5-methyl-1-(propan-2-yl)-1H-1,2,4-triazol-3-yl]-1-[(4-phenyl-1,3-thiazol-5-yl)methyl]urea

• ChemBase ID: 700672
• Molecular Formular: C17H20N6OS
• Molecular Mass: 356.4453
• Monoisotopic Mass: 356.14193029
• SMILES: n1c(nn(c1C)C(C)C)NC(=O)NCc1c(ncs1)c1ccccc1
• Canonical SMILES: O=C(Nc1nn(c(n1)C)C(C)C)NCc1scnc1c1ccccc1
• InChI: InChI=1S/C17H20N6OS/c1-11(2)23-12(3)20-16(22-23)21-17(24)18-9-14-15(19-10-25-14)13-7-5-4-6-8-13/h4-8,10-11H,9H2,1-3H3,(H2,18,21,22,24)
• InChIKey: OUVGSLARAQFKED-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.97
• LOG S: -4.33
• Polar Surface Area: 84.73 Å^2
• Rotatable Bonds: 5

JChem

• H Donor: 2
• LogD (pH = 5.5): 2.966411
• LogD (pH = 7.4): 2.96642
• Log P: 2.9664419
• Molar Refractivity: 110.4953 cm^3
• Polarizability: 37.80168 Å^3
• Polar Surface Area: 84.73 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 11.681289
• H Acceptors: 4