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

• ChemBase ID: 555287
• Molecular Formular: C16H16N6O
• Molecular Mass: 308.33784
• Monoisotopic Mass: 308.13855916
• SMILES: n1c(nn(c1CNC(=O)N)Cc1ccccc1)c1cnccc1
• Canonical SMILES: NC(=O)NCc1nc(nn1Cc1ccccc1)c1cccnc1
• InChI: InChI=1S/C16H16N6O/c17-16(23)19-10-14-20-15(13-7-4-8-18-9-13)21-22(14)11-12-5-2-1-3-6-12/h1-9H,10-11H2,(H3,17,19,23)
• InChIKey: XPRFCVNRDGAXCK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.69579
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.4191805
• LogD (pH = 7.4): 1.4258486
• Log P: 1.4259344
• Molar Refractivity: 107.9232 cm^3
• Polarizability: 33.014496 Å^3
• Polar Surface Area: 98.72 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.28
• LOG S: -2.54
• Polar Surface Area: 98.72 Å^2
• Rotatable Bonds: 5