2-[2-(2,4-difluorophenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl]-1-(propan-2-yl)-1H-pyrrole

• ChemBase ID: 743409
• Molecular Formular: C20H20F2N4O
• Molecular Mass: 370.3958064
• Monoisotopic Mass: 370.16051772
• SMILES: c1(nc2c([nH]1)CCN(C(=O)c1n(ccc1)C(C)C)C2)c1c(cc(cc1)F)F
• Canonical SMILES: Fc1ccc(c(c1)F)c1nc2c([nH]1)CCN(C2)C(=O)c1cccn1C(C)C
• InChI: InChI=1S/C20H20F2N4O/c1-12(2)26-8-3-4-18(26)20(27)25-9-7-16-17(11-25)24-19(23-16)14-6-5-13(21)10-15(14)22/h3-6,8,10,12H,7,9,11H2,1-2H3,(H,23,24)
• InChIKey: SROSLYMPRHMZAZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(2,4-difluorophenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl]-1-(propan-2-yl)-1H-pyrrole
• IUPAC Traditional name: 2-[2-(2,4-difluorophenyl)-1H,4H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl]-1-isopropylpyrrole
• Synonyms: 2-(2,4-difluorophenyl)-5-[(1-isopropyl-1H-pyrrol-2-yl)carbonyl]-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.271987
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.8786812
• LogD (pH = 7.4): 2.9952435
• Log P: 2.9970198
• Molar Refractivity: 109.5073 cm^3
• Polarizability: 37.139645 Å^3
• Polar Surface Area: 53.92 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 1.37
• LOG S: -3.07
• Polar Surface Area: 53.92 Å^2
• Rotatable Bonds: 3