3-(5-ethyl-1-methyl-1H-1,2,4-triazol-3-yl)-1-(pyridin-2-ylmethyl)urea

• ChemBase ID: 537012
• Molecular Formular: C12H16N6O
• Molecular Mass: 260.29504
• Monoisotopic Mass: 260.13855916
• SMILES: n1c(nn(c1CC)C)NC(=O)NCc1ncccc1
• Canonical SMILES: CCc1nc(nn1C)NC(=O)NCc1ccccn1
• InChI: InChI=1S/C12H16N6O/c1-3-10-15-11(17-18(10)2)16-12(19)14-8-9-6-4-5-7-13-9/h4-7H,3,8H2,1-2H3,(H2,14,16,17,19)
• InChIKey: ZFDSZDBPOXKYDB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(5-ethyl-1-methyl-1H-1,2,4-triazol-3-yl)-1-(pyridin-2-ylmethyl)urea
• IUPAC Traditional name: 3-(5-ethyl-1-methyl-1,2,4-triazol-3-yl)-1-(pyridin-2-ylmethyl)urea
• Synonyms: N-(5-ethyl-1-methyl-1H-1,2,4-triazol-3-yl)-N'-(pyridin-2-ylmethyl)urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.680221
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.9151561
• LogD (pH = 7.4): 0.9328339
• Log P: 0.93308634
• Molar Refractivity: 83.519 cm^3
• Polarizability: 26.373308 Å^3
• Polar Surface Area: 84.73 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.79
• LOG S: -0.47
• Polar Surface Area: 84.73 Å^2
• Rotatable Bonds: 4