5-[(5-fluoro-3-methyl-1H-indol-2-yl)methyl]-3H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylic acid

• ChemBase ID: 406630
• Molecular Formular: C17H17FN4O2
• Molecular Mass: 328.3408832
• Monoisotopic Mass: 328.13355402
• SMILES: N1(C(Cc2c(C1)[nH]cn2)C(=O)O)Cc1[nH]c2c(c1C)cc(cc2)F
• Canonical SMILES: OC(=O)C1Cc2nc[nH]c2CN1Cc1[nH]c2c(c1C)cc(cc2)F
• InChI: InChI=1S/C17H17FN4O2/c1-9-11-4-10(18)2-3-12(11)21-14(9)6-22-7-15-13(19-8-20-15)5-16(22)17(23)24/h2-4,8,16,21H,5-7H2,1H3,(H,19,20)(H,23,24)
• InChIKey: JQIVPRWVFKQONP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(5-fluoro-3-methyl-1H-indol-2-yl)methyl]-3H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylic acid
• IUPAC Traditional name: 5-[(5-fluoro-3-methyl-1H-indol-2-yl)methyl]-3H,4H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylic acid
• Synonyms: 5-[(5-fluoro-3-methyl-1H-indol-2-yl)methyl]-4,5,6,7-tetrahydro-3H-imidazo[4,5-c]pyridine-6-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.4388355
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.7678423
• LogD (pH = 7.4): -0.68174857
• Log P: -0.5642287
• Molar Refractivity: 86.8289 cm^3
• Polarizability: 33.878716 Å^3
• Polar Surface Area: 85.01 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.19
• LOG S: -4.68
• Polar Surface Area: 85.01 Å^2
• Rotatable Bonds: 3