3-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl}-5-methyl-1H-indole-2-carboxylic acid

• ChemBase ID: 750832
• Molecular Formular: C16H16N4O2
• Molecular Mass: 296.32384
• Monoisotopic Mass: 296.12732577
• SMILES: c1(c([nH]c2c1cc(cc2)C)C(=O)O)C1c2nc[nH]c2CCN1
• Canonical SMILES: Cc1ccc2c(c1)c(c([nH]2)C(=O)O)C1NCCc2c1nc[nH]2
• InChI: InChI=1S/C16H16N4O2/c1-8-2-3-10-9(6-8)12(15(20-10)16(21)22)14-13-11(4-5-17-14)18-7-19-13/h2-3,6-7,14,17,20H,4-5H2,1H3,(H,18,19)(H,21,22)
• InChIKey: YTHMXVLYHPIYGE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl}-5-methyl-1H-indole-2-carboxylic acid
• IUPAC Traditional name: 3-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl}-5-methyl-1H-indole-2-carboxylic acid
• Synonyms: 5-methyl-3-(4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridin-4-yl)-1H-indole-2-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.328308
• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): -0.91684234
• LogD (pH = 7.4): -1.0256221
• Log P: -0.8950512
• Molar Refractivity: 82.6554 cm^3
• Polarizability: 32.271046 Å^3
• Polar Surface Area: 93.8 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 4
• Log P: -1.33
• LOG S: -0.23
• Polar Surface Area: 93.8 Å^2
• Rotatable Bonds: 2