1-[3-(2-ethyl-1H-imidazol-1-yl)propyl]-3-{[1,2,4]triazolo[4,3-a]pyridin-8-yl}urea

• ChemBase ID: 351196
• Molecular Formular: C15H19N7O
• Molecular Mass: 313.35766
• Monoisotopic Mass: 313.16510826
• SMILES: c12n(cnn2)cccc1NC(=O)NCCCn1c(ncc1)CC
• Canonical SMILES: CCc1nccn1CCCNC(=O)Nc1cccn2c1nnc2
• InChI: InChI=1S/C15H19N7O/c1-2-13-16-7-10-21(13)9-4-6-17-15(23)19-12-5-3-8-22-11-18-20-14(12)22/h3,5,7-8,10-11H,2,4,6,9H2,1H3,(H2,17,19,23)
• InChIKey: CWJXWRFXGHFMPK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(2-ethyl-1H-imidazol-1-yl)propyl]-3-{[1,2,4]triazolo[4,3-a]pyridin-8-yl}urea
• IUPAC Traditional name: 1-[3-(2-ethylimidazol-1-yl)propyl]-3-{[1,2,4]triazolo[4,3-a]pyridin-8-yl}urea
• Synonyms: N-[3-(2-ethyl-1H-imidazol-1-yl)propyl]-N'-[1,2,4]triazolo[4,3-a]pyridin-8-ylurea

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.0920105
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.2772454
• LogD (pH = 7.4): -0.48068547
• Log P: -0.28257412
• Molar Refractivity: 90.4625 cm^3
• Polarizability: 32.154896 Å^3
• Polar Surface Area: 89.14 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.28
• LOG S: -3.03
• Polar Surface Area: 89.14 Å^2
• Rotatable Bonds: 6