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

• ChemBase ID: 673740
• Molecular Formular: C18H18N4O3
• Molecular Mass: 338.36052
• Monoisotopic Mass: 338.13789046
• SMILES: N1(C(Cc2c(C1)nc[nH]2)C(=O)O)C(=O)CCc1c[nH]c2c1cccc2
• Canonical SMILES: OC(=O)C1Cc2[nH]cnc2CN1C(=O)CCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C18H18N4O3/c23-17(6-5-11-8-19-13-4-2-1-3-12(11)13)22-9-15-14(20-10-21-15)7-16(22)18(24)25/h1-4,8,10,16,19H,5-7,9H2,(H,20,21)(H,24,25)
• InChIKey: PLAUUPDDJOHAKX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.7045379
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.45066237
• LogD (pH = 7.4): -1.6777292
• Log P: -0.37055472
• Molar Refractivity: 90.8413 cm^3
• Polarizability: 35.817097 Å^3
• Polar Surface Area: 102.08 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 0.84
• LOG S: -2.38
• Polar Surface Area: 102.08 Å^2
• Rotatable Bonds: 4