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

• ChemBase ID: 822981
• Molecular Formular: C18H20N6O
• Molecular Mass: 336.391
• Monoisotopic Mass: 336.16985929
• SMILES: n1c(NC(=O)NCc2ncc(cc2)CC)[nH]nc1Cc1ccccc1
• Canonical SMILES: CCc1ccc(nc1)CNC(=O)Nc1[nH]nc(n1)Cc1ccccc1
• InChI: InChI=1S/C18H20N6O/c1-2-13-8-9-15(19-11-13)12-20-18(25)22-17-21-16(23-24-17)10-14-6-4-3-5-7-14/h3-9,11H,2,10,12H2,1H3,(H3,20,21,22,23,24,25)
• InChIKey: HZFKSWOKIXNEJK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.581983
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 3.4566753
• LogD (pH = 7.4): 3.2975953
• Log P: 3.5099428
• Molar Refractivity: 97.7512 cm^3
• Polarizability: 35.931213 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: 2.93
• LOG S: -2.85
• Polar Surface Area: 95.59 Å^2
• Rotatable Bonds: 6