3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-{1H-imidazo[4,5-b]pyridin-2-yl}-1-methyl-1H-pyrazole

• ChemBase ID: 579024
• Molecular Formular: C18H15N5O2
• Molecular Mass: 333.344
• Monoisotopic Mass: 333.12257475
• SMILES: c1(c2nc3c([nH]2)cccn3)c(nn(c1)C)c1cc2c(OCCO2)cc1
• Canonical SMILES: Cn1nc(c(c1)c1nc2c([nH]1)cccn2)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C18H15N5O2/c1-23-10-12(17-20-13-3-2-6-19-18(13)21-17)16(22-23)11-4-5-14-15(9-11)25-8-7-24-14/h2-6,9-10H,7-8H2,1H3,(H,19,20,21)
• InChIKey: DOCJJGZASMNUJO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-{1H-imidazo[4,5-b]pyridin-2-yl}-1-methyl-1H-pyrazole
• IUPAC Traditional name: 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-{1H-imidazo[4,5-b]pyridin-2-yl}-1-methylpyrazole
• Synonyms: 2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methyl-1H-pyrazol-4-yl]-1H-imidazo[4,5-b]pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.281835
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.3652618
• LogD (pH = 7.4): 2.3607044
• Log P: 2.3656747
• Molar Refractivity: 114.111 cm^3
• Polarizability: 37.20216 Å^3
• Polar Surface Area: 77.85 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.02
• LOG S: -3.36
• Polar Surface Area: 77.85 Å^2
• Rotatable Bonds: 2