3-ethyl-5-[3-(3-fluorophenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]-4-methyl-1H-pyrazole

• ChemBase ID: 688113
• Molecular Formular: C19H20FN5O
• Molecular Mass: 353.3934032
• Monoisotopic Mass: 353.16518851
• SMILES: c1(C(=O)N2Cc3c(n[nH]c3CC2)c2cc(F)ccc2)[nH]nc(c1C)CC
• Canonical SMILES: CCc1n[nH]c(c1C)C(=O)N1CCc2c(C1)c(n[nH]2)c1cccc(c1)F
• InChI: InChI=1S/C19H20FN5O/c1-3-15-11(2)17(23-21-15)19(26)25-8-7-16-14(10-25)18(24-22-16)12-5-4-6-13(20)9-12/h4-6,9H,3,7-8,10H2,1-2H3,(H,21,23)(H,22,24)
• InChIKey: QLCXPMWZBKGLMW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-ethyl-5-[3-(3-fluorophenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]-4-methyl-1H-pyrazole
• IUPAC Traditional name: 3-ethyl-5-[3-(3-fluorophenyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]-4-methyl-1H-pyrazole
• Synonyms: 5-[(3-ethyl-4-methyl-1H-pyrazol-5-yl)carbonyl]-3-(3-fluorophenyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.687238
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.776182
• LogD (pH = 7.4): 2.7763493
• Log P: 2.7763736
• Molar Refractivity: 99.3324 cm^3
• Polarizability: 37.14415 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: 2.99
• LOG S: -5.57
• Polar Surface Area: 77.67 Å^2
• Rotatable Bonds: 2