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

• ChemBase ID: 568870
• Molecular Formular: C17H17N3O3
• Molecular Mass: 311.33518
• Monoisotopic Mass: 311.12699142
• SMILES: N1(C(c2c([nH]cn2)CC1)C(=O)O)C(=O)c1cc2c(cc1)CCC2
• Canonical SMILES: OC(=O)C1N(CCc2c1nc[nH]2)C(=O)c1ccc2c(c1)CCC2
• InChI: InChI=1S/C17H17N3O3/c21-16(12-5-4-10-2-1-3-11(10)8-12)20-7-6-13-14(19-9-18-13)15(20)17(22)23/h4-5,8-9,15H,1-3,6-7H2,(H,18,19)(H,22,23)
• InChIKey: VCHSHYICKFYZRK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.210898
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.30985087
• LogD (pH = 7.4): -0.9402421
• Log P: 0.39156184
• Molar Refractivity: 84.1338 cm^3
• Polarizability: 31.396013 Å^3
• Polar Surface Area: 86.29 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.2
• LOG S: -2.95
• Polar Surface Area: 86.29 Å^2
• Rotatable Bonds: 2