1-(2-methoxypyridin-3-yl)-3-[1-(1H-1,2,4-triazol-1-yl)propan-2-yl]urea

• ChemBase ID: 621695
• Molecular Formular: C12H16N6O2
• Molecular Mass: 276.29444
• Monoisotopic Mass: 276.13347378
• SMILES: C(=O)(Nc1c(nccc1)OC)NC(Cn1ncnc1)C
• Canonical SMILES: COc1ncccc1NC(=O)NC(Cn1cncn1)C
• InChI: InChI=1S/C12H16N6O2/c1-9(6-18-8-13-7-15-18)16-12(19)17-10-4-3-5-14-11(10)20-2/h3-5,7-9H,6H2,1-2H3,(H2,16,17,19)
• InChIKey: TVZKBQYEZHTQBS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.139018
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.27932385
• LogD (pH = 7.4): 0.27975515
• Log P: 0.27983686
• Molar Refractivity: 85.6995 cm^3
• Polarizability: 27.244602 Å^3
• Polar Surface Area: 93.96 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.3
• LOG S: -2.78
• Polar Surface Area: 93.96 Å^2
• Rotatable Bonds: 5