5-(6-chloro-2H-chromene-3-carbonyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine

• ChemBase ID: 722579
• Molecular Formular: C16H14ClN3O2
• Molecular Mass: 315.75426
• Monoisotopic Mass: 315.07745438
• SMILES: C1(=Cc2c(OC1)ccc(c2)Cl)C(=O)N1Cc2c([nH]cn2)CC1
• Canonical SMILES: Clc1ccc2c(c1)C=C(CO2)C(=O)N1CCc2c(C1)nc[nH]2
• InChI: InChI=1S/C16H14ClN3O2/c17-12-1-2-15-10(6-12)5-11(8-22-15)16(21)20-4-3-13-14(7-20)19-9-18-13/h1-2,5-6,9H,3-4,7-8H2,(H,18,19)
• InChIKey: VGFMXEXHTOEJAV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(6-chloro-2H-chromene-3-carbonyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine
• IUPAC Traditional name: 5-(6-chloro-2H-chromene-3-carbonyl)-1H,4H,6H,7H-imidazo[4,5-c]pyridine
• Synonyms: 5-[(6-chloro-2H-chromen-3-yl)carbonyl]-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.444686
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.7437084
• LogD (pH = 7.4): 1.258226
• Log P: 1.2748888
• Molar Refractivity: 84.1567 cm^3
• Polarizability: 31.770634 Å^3
• Polar Surface Area: 58.22 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.16
• LOG S: -3.35
• Polar Surface Area: 58.22 Å^2
• Rotatable Bonds: 1