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

• ChemBase ID: 563754
• Molecular Formular: C19H20FN5O
• Molecular Mass: 353.3934032
• Monoisotopic Mass: 353.16518851
• SMILES: n1c2c([nH]c1c1cc(F)ccc1)CCN(C(=O)Cc1c([nH]nc1C)C)C2
• Canonical SMILES: Fc1cccc(c1)c1[nH]c2c(n1)CN(CC2)C(=O)Cc1c(C)n[nH]c1C
• InChI: InChI=1S/C19H20FN5O/c1-11-15(12(2)24-23-11)9-18(26)25-7-6-16-17(10-25)22-19(21-16)13-4-3-5-14(20)8-13/h3-5,8H,6-7,9-10H2,1-2H3,(H,21,22)(H,23,24)
• InChIKey: KMIPHHKQOHONMQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.658608
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.2584207
• LogD (pH = 7.4): 1.4691211
• Log P: 1.4726545
• Molar Refractivity: 108.0705 cm^3
• Polarizability: 36.6838 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: 2.28
• LOG S: -3.72
• Polar Surface Area: 77.67 Å^2
• Rotatable Bonds: 3