3-(2-methoxyphenyl)-1-[2-(1H-pyrazol-4-yl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]propan-1-one

• ChemBase ID: 390803
• Molecular Formular: C19H21N5O2
• Molecular Mass: 351.40234
• Monoisotopic Mass: 351.16952494
• SMILES: c1(nc2c([nH]1)CCN(C2)C(=O)CCc1c(OC)cccc1)c1c[nH]nc1
• Canonical SMILES: COc1ccccc1CCC(=O)N1CCc2c(C1)nc([nH]2)c1c[nH]nc1
• InChI: InChI=1S/C19H21N5O2/c1-26-17-5-3-2-4-13(17)6-7-18(25)24-9-8-15-16(12-24)23-19(22-15)14-10-20-21-11-14/h2-5,10-11H,6-9,12H2,1H3,(H,20,21)(H,22,23)
• InChIKey: MLDDXLYZPAUCKT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-methoxyphenyl)-1-[2-(1H-pyrazol-4-yl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]propan-1-one
• IUPAC Traditional name: 3-(2-methoxyphenyl)-1-[2-(1H-pyrazol-4-yl)-1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl]propan-1-one
• Synonyms: 5-[3-(2-methoxyphenyl)propanoyl]-2-(1H-pyrazol-4-yl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.113623
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.1762218
• LogD (pH = 7.4): 1.2842616
• Log P: 1.2859184
• Molar Refractivity: 109.1771 cm^3
• Polarizability: 37.86064 Å^3
• Polar Surface Area: 86.9 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.93
• LOG S: -3.41
• Polar Surface Area: 86.9 Å^2
• Rotatable Bonds: 5