3-[2-(4-chlorophenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl]pyrrolidine

• ChemBase ID: 491572
• Molecular Formular: C17H19ClN4O
• Molecular Mass: 330.81196
• Monoisotopic Mass: 330.12473893
• SMILES: n1c2c([nH]c1c1ccc(cc1)Cl)CCN(C(=O)C1CNCC1)C2
• Canonical SMILES: Clc1ccc(cc1)c1nc2c([nH]1)CCN(C2)C(=O)C1CNCC1
• InChI: InChI=1S/C17H19ClN4O/c18-13-3-1-11(2-4-13)16-20-14-6-8-22(10-15(14)21-16)17(23)12-5-7-19-9-12/h1-4,12,19H,5-10H2,(H,20,21)
• InChIKey: ONSXDZWJARMXAM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-(4-chlorophenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl]pyrrolidine
• IUPAC Traditional name: 3-[2-(4-chlorophenyl)-1H,4H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl]pyrrolidine
• Synonyms: 2-(4-chlorophenyl)-5-(pyrrolidin-3-ylcarbonyl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.761401
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.1904507
• LogD (pH = 7.4): -1.5896232
• Log P: 1.096548
• Molar Refractivity: 100.185 cm^3
• Polarizability: 35.277805 Å^3
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.49
• LOG S: -2.88
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 2