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

• ChemBase ID: 515755
• Molecular Formular: C20H20N4O3
• Molecular Mass: 364.3978
• Monoisotopic Mass: 364.15354052
• SMILES: N1(C(=O)c2cc3c4c([nH]c3cc2)CCCC4)C(Cc2c(C1)nc[nH]2)C(=O)O
• Canonical SMILES: OC(=O)C1Cc2[nH]cnc2CN1C(=O)c1ccc2c(c1)c1CCCCc1[nH]2
• InChI: InChI=1S/C20H20N4O3/c25-19(24-9-17-16(21-10-22-17)8-18(24)20(26)27)11-5-6-15-13(7-11)12-3-1-2-4-14(12)23-15/h5-7,10,18,23H,1-4,8-9H2,(H,21,22)(H,26,27)
• InChIKey: JRFLHZVMPPDGOP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.4867575
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.32491115
• LogD (pH = 7.4): -0.89948124
• Log P: 0.4026122
• Molar Refractivity: 99.7026 cm^3
• Polarizability: 38.40222 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: 1.01
• LOG S: -2.72
• Polar Surface Area: 102.08 Å^2
• Rotatable Bonds: 2