3-{2-[2-(3-methoxyphenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]ethyl}-1H-indole

• ChemBase ID: 355678
• Molecular Formular: C23H24N4O
• Molecular Mass: 372.46286
• Monoisotopic Mass: 372.19501141
• SMILES: n1c2c([nH]c1c1cc(OC)ccc1)CCN(C2)CCc1c[nH]c2c1cccc2
• Canonical SMILES: COc1cccc(c1)c1nc2c([nH]1)CCN(C2)CCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C23H24N4O/c1-28-18-6-4-5-16(13-18)23-25-21-10-12-27(15-22(21)26-23)11-9-17-14-24-20-8-3-2-7-19(17)20/h2-8,13-14,24H,9-12,15H2,1H3,(H,25,26)
• InChIKey: FFNWJARJVLYYSK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{2-[2-(3-methoxyphenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]ethyl}-1H-indole
• IUPAC Traditional name: 3-{2-[2-(3-methoxyphenyl)-1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl]ethyl}-1H-indole
• Synonyms: 5-[2-(1H-indol-3-yl)ethyl]-2-(3-methoxyphenyl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.192548
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.1811624
• LogD (pH = 7.4): 3.0024748
• Log P: 3.587828
• Molar Refractivity: 122.3497 cm^3
• Polarizability: 44.643604 Å^3
• Polar Surface Area: 56.94 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.79
• LOG S: -4.14
• Polar Surface Area: 56.94 Å^2
• Rotatable Bonds: 5