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

• ChemBase ID: 462663
• Molecular Formular: C18H22N4O2
• Molecular Mass: 326.39288
• Monoisotopic Mass: 326.17427596
• SMILES: n1c2c([nH]c1c1cc(OC)ccc1)CCN(C(=O)N1CCCC1)C2
• Canonical SMILES: COc1cccc(c1)c1nc2c([nH]1)CCN(C2)C(=O)N1CCCC1
• InChI: InChI=1S/C18H22N4O2/c1-24-14-6-4-5-13(11-14)17-19-15-7-10-22(12-16(15)20-17)18(23)21-8-2-3-9-21/h4-6,11H,2-3,7-10,12H2,1H3,(H,19,20)
• InChIKey: CCGSXYDSCUJVEE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.678547
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.0064516
• LogD (pH = 7.4): 1.2188343
• Log P: 1.22243
• Molar Refractivity: 102.1779 cm^3
• Polarizability: 35.539356 Å^3
• Polar Surface Area: 61.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.34
• LOG S: -3.58
• Polar Surface Area: 61.46 Å^2
• Rotatable Bonds: 2