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

• ChemBase ID: 820663
• Molecular Formular: C19H19ClN6
• Molecular Mass: 366.84736
• Monoisotopic Mass: 366.13597232
• SMILES: c1(nc2c([nH]1)CCN(Cc1[nH]c3c(c1C)cc(cc3)Cl)C2)c1c[nH]nc1
• Canonical SMILES: Clc1ccc2c(c1)c(C)c([nH]2)CN1CCc2c(C1)nc([nH]2)c1c[nH]nc1
• InChI: InChI=1S/C19H19ClN6/c1-11-14-6-13(20)2-3-15(14)23-17(11)9-26-5-4-16-18(10-26)25-19(24-16)12-7-21-22-8-12/h2-3,6-8,23H,4-5,9-10H2,1H3,(H,21,22)(H,24,25)
• InChIKey: QROFOGGXYPMLLO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.576692
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.3683437
• LogD (pH = 7.4): 2.6840165
• Log P: 2.798489
• Molar Refractivity: 114.5424 cm^3
• Polarizability: 40.730675 Å^3
• Polar Surface Area: 76.39 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 2.85
• LOG S: -3.3
• Polar Surface Area: 76.39 Å^2
• Rotatable Bonds: 3