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

• ChemBase ID: 679057
• Molecular Formular: C18H20N4O3
• Molecular Mass: 340.3764
• Monoisotopic Mass: 340.15354052
• SMILES: C1(c2c([nH]cn2)CCN1C(=O)CCN1c2c(CC1)cccc2)C(=O)O
• Canonical SMILES: O=C(N1CCc2c(C1C(=O)O)nc[nH]2)CCN1CCc2c1cccc2
• InChI: InChI=1S/C18H20N4O3/c23-15(7-9-21-8-5-12-3-1-2-4-14(12)21)22-10-6-13-16(20-11-19-13)17(22)18(24)25/h1-4,11,17H,5-10H2,(H,19,20)(H,24,25)
• InChIKey: DWJBWNONLWXUFX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.2162702
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.49654022
• LogD (pH = 7.4): -1.7367646
• Log P: -0.43679732
• Molar Refractivity: 92.5186 cm^3
• Polarizability: 34.671597 Å^3
• Polar Surface Area: 89.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.32
• LOG S: -3.27
• Polar Surface Area: 89.53 Å^2
• Rotatable Bonds: 4