1-(6-methoxypyridin-3-yl)-3-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]urea

• ChemBase ID: 568961
• Molecular Formular: C12H16N6O2
• Molecular Mass: 276.29444
• Monoisotopic Mass: 276.13347378
• SMILES: c1(nc([nH]n1)C)C(NC(=O)Nc1cnc(cc1)OC)C
• Canonical SMILES: COc1ccc(cn1)NC(=O)NC(c1n[nH]c(n1)C)C
• InChI: InChI=1S/C12H16N6O2/c1-7(11-15-8(2)17-18-11)14-12(19)16-9-4-5-10(20-3)13-6-9/h4-7H,1-3H3,(H2,14,16,19)(H,15,17,18)
• InChIKey: DHYKZNDPFKXQFJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(6-methoxypyridin-3-yl)-3-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]urea
• IUPAC Traditional name: 1-(6-methoxypyridin-3-yl)-3-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]urea
• Synonyms: N-(6-methoxypyridin-3-yl)-N'-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.026749
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.0574715
• LogD (pH = 7.4): 1.0481681
• Log P: 1.0580232
• Molar Refractivity: 75.0336 cm^3
• Polarizability: 27.166216 Å^3
• Polar Surface Area: 104.82 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 0.26
• LOG S: -2.75
• Polar Surface Area: 104.82 Å^2
• Rotatable Bonds: 4