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

• ChemBase ID: 702434
• Molecular Formular: C18H16FN5O3
• Molecular Mass: 369.3497432
• Monoisotopic Mass: 369.12371762
• SMILES: c12c(nn(c1CCN(C(=O)c1[nH]cnc1)C2)Cc1ccc(F)cc1)C(=O)O
• Canonical SMILES: Fc1ccc(cc1)Cn1nc(c2c1CCN(C2)C(=O)c1cnc[nH]1)C(=O)O
• InChI: InChI=1S/C18H16FN5O3/c19-12-3-1-11(2-4-12)8-24-15-5-6-23(17(25)14-7-20-10-21-14)9-13(15)16(22-24)18(26)27/h1-4,7,10H,5-6,8-9H2,(H,20,21)(H,26,27)
• InChIKey: AQMSJIOEASRMIJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(4-fluorophenyl)methyl]-5-(1H-imidazole-5-carbonyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
• IUPAC Traditional name: 1-[(4-fluorophenyl)methyl]-5-(3H-imidazole-4-carbonyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
• Synonyms: 1-(4-fluorobenzyl)-5-(1H-imidazol-5-ylcarbonyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.1285844
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.3538878
• LogD (pH = 7.4): -1.9623858
• Log P: 0.075813085
• Molar Refractivity: 106.2888 cm^3
• Polarizability: 34.68281 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: -0.03
• LOG S: -3.18
• Polar Surface Area: 104.11 Å^2
• Rotatable Bonds: 4