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

• ChemBase ID: 545380
• Molecular Formular: C17H19ClN4O
• Molecular Mass: 330.81196
• Monoisotopic Mass: 330.12473893
• SMILES: n1c2c([nH]c1c1ccc(cc1)Cl)CCN(C(=O)N1CCCC1)C2
• Canonical SMILES: Clc1ccc(cc1)c1nc2c([nH]1)CCN(C2)C(=O)N1CCCC1
• InChI: InChI=1S/C17H19ClN4O/c18-13-5-3-12(4-6-13)16-19-14-7-10-22(11-15(14)20-16)17(23)21-8-1-2-9-21/h3-6H,1-2,7-11H2,(H,19,20)
• InChIKey: IXLUIUWSQWYCCB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.736257
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.7491609
• LogD (pH = 7.4): 1.9801376
• Log P: 1.984146
• Molar Refractivity: 100.5195 cm^3
• Polarizability: 34.89163 Å^3
• Polar Surface Area: 52.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.57
• LOG S: -3.81
• Polar Surface Area: 52.23 Å^2
• Rotatable Bonds: 1