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

• ChemBase ID: 725961
• Molecular Formular: C19H18FN5O3
• Molecular Mass: 383.3763232
• Monoisotopic Mass: 383.13936768
• SMILES: c12c(nn(c1CCN(C(=O)c1c(n[nH]c1)c1cc(F)ccc1)C2)CC)C(=O)O
• Canonical SMILES: CCn1nc(c2c1CCN(C2)C(=O)c1c[nH]nc1c1cccc(c1)F)C(=O)O
• InChI: InChI=1S/C19H18FN5O3/c1-2-25-15-6-7-24(10-14(15)17(23-25)19(27)28)18(26)13-9-21-22-16(13)11-4-3-5-12(20)8-11/h3-5,8-9H,2,6-7,10H2,1H3,(H,21,22)(H,27,28)
• InChIKey: AJPRCCJFLQYZEK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.1374865
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.30626038
• LogD (pH = 7.4): -1.4220672
• Log P: 1.9366914
• Molar Refractivity: 112.0441 cm^3
• Polarizability: 37.78684 Å^3
• Polar Surface Area: 104.11 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.43
• LOG S: -2.36
• Polar Surface Area: 104.11 Å^2
• Rotatable Bonds: 4