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

• ChemBase ID: 568100
• Molecular Formular: C17H17FN4O2
• Molecular Mass: 328.3408832
• Monoisotopic Mass: 328.13355402
• SMILES: N1(C(c2c([nH]cn2)CC1)C(=O)O)Cc1[nH]c2c(c1C)cc(cc2)F
• Canonical SMILES: OC(=O)C1N(CCc2c1nc[nH]2)Cc1[nH]c2c(c1C)cc(cc2)F
• InChI: InChI=1S/C17H17FN4O2/c1-9-11-6-10(18)2-3-12(11)21-14(9)7-22-5-4-13-15(20-8-19-13)16(22)17(23)24/h2-3,6,8,16,21H,4-5,7H2,1H3,(H,19,20)(H,23,24)
• InChIKey: JROALCITXKRUTO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.1420312
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.17090881
• LogD (pH = 7.4): -0.2795695
• Log P: -0.05544956
• Molar Refractivity: 87.1451 cm^3
• Polarizability: 33.80245 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: 0.87
• LOG S: -4.41
• Polar Surface Area: 85.01 Å^2
• Rotatable Bonds: 3