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

• ChemBase ID: 861489
• Molecular Formular: C16H18N4
• Molecular Mass: 266.34092
• Monoisotopic Mass: 266.1531466
• SMILES: c12c([nH]cn1)CCN(C2)CCc1c[nH]c2c1cccc2
• Canonical SMILES: c1nc2c([nH]1)CCN(C2)CCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C16H18N4/c1-2-4-14-13(3-1)12(9-17-14)5-7-20-8-6-15-16(10-20)19-11-18-15/h1-4,9,11,17H,5-8,10H2,(H,18,19)
• InChIKey: WROUBQDABGWMIJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.044487
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.80791837
• LogD (pH = 7.4): 1.0212957
• Log P: 1.7207289
• Molar Refractivity: 80.7849 cm^3
• Polarizability: 31.831198 Å^3
• Polar Surface Area: 47.71 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 1.58
• LOG S: -1.48
• Polar Surface Area: 47.71 Å^2
• Rotatable Bonds: 3