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

• ChemBase ID: 523591
• Molecular Formular: C22H21N5O
• Molecular Mass: 371.43504
• Monoisotopic Mass: 371.17461032
• SMILES: c1(C(=O)N2C(c3c(nc[nH]3)CC2)c2cnccc2)[nH]c2c(c1CC)cccc2
• Canonical SMILES: CCc1c([nH]c2c1cccc2)C(=O)N1CCc2c(C1c1cccnc1)[nH]cn2
• InChI: InChI=1S/C22H21N5O/c1-2-15-16-7-3-4-8-17(16)26-19(15)22(28)27-11-9-18-20(25-13-24-18)21(27)14-6-5-10-23-12-14/h3-8,10,12-13,21,26H,2,9,11H2,1H3,(H,24,25)
• InChIKey: JRSHSGYNQOIKLP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.094244
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.7721466
• LogD (pH = 7.4): 2.3893814
• Log P: 2.4102752
• Molar Refractivity: 107.8386 cm^3
• Polarizability: 41.87499 Å^3
• Polar Surface Area: 77.67 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.17
• LOG S: -2.46
• Polar Surface Area: 77.67 Å^2
• Rotatable Bonds: 3