2-(7-fluoro-2-methyl-1H-indol-3-yl)-1-[2-(1H-pyrazol-4-yl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]ethan-1-one

• ChemBase ID: 522702
• Molecular Formular: C20H19FN6O
• Molecular Mass: 378.4028632
• Monoisotopic Mass: 378.16043748
• SMILES: c1(nc2c([nH]1)CCN(C(=O)Cc1c([nH]c3c1cccc3F)C)C2)c1c[nH]nc1
• Canonical SMILES: O=C(N1CCc2c(C1)nc([nH]2)c1c[nH]nc1)Cc1c(C)[nH]c2c1cccc2F
• InChI: InChI=1S/C20H19FN6O/c1-11-14(13-3-2-4-15(21)19(13)24-11)7-18(28)27-6-5-16-17(10-27)26-20(25-16)12-8-22-23-9-12/h2-4,8-9,24H,5-7,10H2,1H3,(H,22,23)(H,25,26)
• InChIKey: KOPMFYPEPLDZET-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(7-fluoro-2-methyl-1H-indol-3-yl)-1-[2-(1H-pyrazol-4-yl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]ethan-1-one
• IUPAC Traditional name: 2-(7-fluoro-2-methyl-1H-indol-3-yl)-1-[2-(1H-pyrazol-4-yl)-1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl]ethanone
• Synonyms: 5-[(7-fluoro-2-methyl-1H-indol-3-yl)acetyl]-2-(1H-pyrazol-4-yl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.113474
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.3303505
• LogD (pH = 7.4): 1.4383894
• Log P: 1.4400463
• Molar Refractivity: 114.5655 cm^3
• Polarizability: 40.121235 Å^3
• Polar Surface Area: 93.46 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: 1.96
• LOG S: -3.63
• Polar Surface Area: 93.46 Å^2
• Rotatable Bonds: 3