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

• ChemBase ID: 642730
• Molecular Formular: C20H24N6O
• Molecular Mass: 364.44416
• Monoisotopic Mass: 364.20115942
• SMILES: n1c(NC(=O)NC(c2cnccc2)CC(C)C)[nH]nc1Cc1ccccc1
• Canonical SMILES: CC(CC(c1cccnc1)NC(=O)Nc1[nH]nc(n1)Cc1ccccc1)C
• InChI: InChI=1S/C20H24N6O/c1-14(2)11-17(16-9-6-10-21-13-16)22-20(27)24-19-23-18(25-26-19)12-15-7-4-3-5-8-15/h3-10,13-14,17H,11-12H2,1-2H3,(H3,22,23,24,25,26,27)
• InChIKey: UNKXEBOZXOLXBK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.581942
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 3.9898756
• LogD (pH = 7.4): 3.849906
• Log P: 4.0626597
• Molar Refractivity: 106.7236 cm^3
• Polarizability: 39.686855 Å^3
• Polar Surface Area: 95.59 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 3.67
• LOG S: -3.69
• Polar Surface Area: 95.59 Å^2
• Rotatable Bonds: 7