5-[2-(pyrrolidin-1-yl)benzoyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxylic acid

• ChemBase ID: 728240
• Molecular Formular: C18H20N4O3
• Molecular Mass: 340.3764
• Monoisotopic Mass: 340.15354052
• SMILES: N1(C(c2c([nH]cn2)CC1)C(=O)O)C(=O)c1c(N2CCCC2)cccc1
• Canonical SMILES: OC(=O)C1N(CCc2c1nc[nH]2)C(=O)c1ccccc1N1CCCC1
• InChI: InChI=1S/C18H20N4O3/c23-17(12-5-1-2-6-14(12)21-8-3-4-9-21)22-10-7-13-15(20-11-19-13)16(22)18(24)25/h1-2,5-6,11,16H,3-4,7-10H2,(H,19,20)(H,24,25)
• InChIKey: VQFPSKLZBHFHGH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[2-(pyrrolidin-1-yl)benzoyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxylic acid
• IUPAC Traditional name: 5-[2-(pyrrolidin-1-yl)benzoyl]-1H,4H,6H,7H-imidazo[4,5-c]pyridine-4-carboxylic acid
• Synonyms: 5-[2-(1-pyrrolidinyl)benzoyl]-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.469899
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.17979941
• LogD (pH = 7.4): -1.4294196
• Log P: -0.10031596
• Molar Refractivity: 93.2222 cm^3
• Polarizability: 34.536205 Å^3
• Polar Surface Area: 89.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.92
• LOG S: -2.21
• Polar Surface Area: 89.53 Å^2
• Rotatable Bonds: 3