1-[1-(3-methyl-1H-pyrazol-5-yl)propan-2-yl]-3-{2-methyl-[1,2,4]triazolo[1,5-a]pyridin-8-yl}urea

• ChemBase ID: 463439
• Molecular Formular: C15H19N7O
• Molecular Mass: 313.35766
• Monoisotopic Mass: 313.16510826
• SMILES: c12n(nc(n1)C)cccc2NC(=O)NC(Cc1[nH]nc(c1)C)C
• Canonical SMILES: O=C(Nc1cccn2c1nc(n2)C)NC(Cc1[nH]nc(c1)C)C
• InChI: InChI=1S/C15H19N7O/c1-9(7-12-8-10(2)19-20-12)16-15(23)18-13-5-4-6-22-14(13)17-11(3)21-22/h4-6,8-9H,7H2,1-3H3,(H,19,20)(H2,16,18,23)
• InChIKey: FQUOYBVHRPAZMK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[1-(3-methyl-1H-pyrazol-5-yl)propan-2-yl]-3-{2-methyl-[1,2,4]triazolo[1,5-a]pyridin-8-yl}urea
• IUPAC Traditional name: 1-[1-(5-methyl-2H-pyrazol-3-yl)propan-2-yl]-3-{2-methyl-[1,2,4]triazolo[1,5-a]pyridin-8-yl}urea
• Synonyms: N-[1-methyl-2-(3-methyl-1H-pyrazol-5-yl)ethyl]-N'-(2-methyl[1,2,4]triazolo[1,5-a]pyridin-8-yl)urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.197836
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.6804178
• LogD (pH = 7.4): 1.6818024
• Log P: 1.6818876
• Molar Refractivity: 99.8657 cm^3
• Polarizability: 32.057076 Å^3
• Polar Surface Area: 100.0 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 0.93
• LOG S: -2.28
• Polar Surface Area: 100.0 Å^2
• Rotatable Bonds: 4