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

• ChemBase ID: 531653
• Molecular Formular: C20H24N6O
• Molecular Mass: 364.44416
• Monoisotopic Mass: 364.20115942
• SMILES: n1nc([nH]c1Cc1ccc(NC(=O)NC(Cc2ncccc2C)C)cc1)C
• Canonical SMILES: CC(Cc1ncccc1C)NC(=O)Nc1ccc(cc1)Cc1nnc([nH]1)C
• InChI: InChI=1S/C20H24N6O/c1-13-5-4-10-21-18(13)11-14(2)22-20(27)24-17-8-6-16(7-9-17)12-19-23-15(3)25-26-19/h4-10,14H,11-12H2,1-3H3,(H2,22,24,27)(H,23,25,26)
• InChIKey: ZLKHQWBOMHOUQL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.241799
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.725727
• LogD (pH = 7.4): 1.8558806
• Log P: 1.857916
• Molar Refractivity: 107.3616 cm^3
• Polarizability: 39.5389 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: 1.7
• LOG S: -2.01
• Polar Surface Area: 95.59 Å^2
• Rotatable Bonds: 6