1-[2-(oxolan-2-ylmethoxy)phenyl]-3-{[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl}urea

• ChemBase ID: 468379
• Molecular Formular: C19H21N5O3
• Molecular Mass: 367.40174
• Monoisotopic Mass: 367.16443956
• SMILES: n12c(nnc1cccc2)CNC(=O)Nc1c(OCC2OCCC2)cccc1
• Canonical SMILES: O=C(Nc1ccccc1OCC1CCCO1)NCc1nnc2n1cccc2
• InChI: InChI=1S/C19H21N5O3/c25-19(20-12-18-23-22-17-9-3-4-10-24(17)18)21-15-7-1-2-8-16(15)27-13-14-6-5-11-26-14/h1-4,7-10,14H,5-6,11-13H2,(H2,20,21,25)
• InChIKey: RHNUYXUWDFPQQW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(oxolan-2-ylmethoxy)phenyl]-3-{[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl}urea
• IUPAC Traditional name: 1-[2-(oxolan-2-ylmethoxy)phenyl]-3-{[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl}urea
• Synonyms: N-[2-(tetrahydrofuran-2-ylmethoxy)phenyl]-N'-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.955654
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.98538107
• LogD (pH = 7.4): 0.98548305
• Log P: 0.985496
• Molar Refractivity: 103.2465 cm^3
• Polarizability: 37.89185 Å^3
• Polar Surface Area: 89.78 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.7
• LOG S: -3.33
• Polar Surface Area: 89.78 Å^2
• Rotatable Bonds: 6