5-(2,3,4,9-tetrahydro-1H-carbazole-7-carbonyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxylic acid

• ChemBase ID: 695690
• Molecular Formular: C20H20N4O3
• Molecular Mass: 364.3978
• Monoisotopic Mass: 364.15354052
• SMILES: N1(C(c2c([nH]cn2)CC1)C(=O)O)C(=O)c1cc2[nH]c3c(c2cc1)CCCC3
• Canonical SMILES: O=C(N1CCc2c(C1C(=O)O)nc[nH]2)c1ccc2c(c1)[nH]c1c2CCCC1
• InChI: InChI=1S/C20H20N4O3/c25-19(24-8-7-15-17(22-10-21-15)18(24)20(26)27)11-5-6-13-12-3-1-2-4-14(12)23-16(13)9-11/h5-6,9-10,18,23H,1-4,7-8H2,(H,21,22)(H,26,27)
• InChIKey: GUPUXPFFPWGDHD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2,3,4,9-tetrahydro-1H-carbazole-7-carbonyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxylic acid
• IUPAC Traditional name: 5-(6,7,8,9-tetrahydro-5H-carbazole-2-carbonyl)-1H,4H,6H,7H-imidazo[4,5-c]pyridine-4-carboxylic acid
• Synonyms: 5-(2,3,4,9-tetrahydro-1H-carbazol-7-ylcarbonyl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.1128972
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.61245054
• LogD (pH = 7.4): -0.63691705
• Log P: 0.69367003
• Molar Refractivity: 99.8528 cm^3
• Polarizability: 38.40328 Å^3
• Polar Surface Area: 102.08 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 0.69
• LOG S: -2.45
• Polar Surface Area: 102.08 Å^2
• Rotatable Bonds: 2