3-(2-fluorophenyl)-N-(4,5,6,7-tetrahydro-1H-indazol-5-yl)-1H-pyrazole-5-carboxamide

• ChemBase ID: 353312
• Molecular Formular: C17H16FN5O
• Molecular Mass: 325.3402432
• Monoisotopic Mass: 325.13388838
• SMILES: c1(cc(n[nH]1)c1c(F)cccc1)C(=O)NC1Cc2c([nH]nc2)CC1
• Canonical SMILES: O=C(c1[nH]nc(c1)c1ccccc1F)NC1CCc2c(C1)cn[nH]2
• InChI: InChI=1S/C17H16FN5O/c18-13-4-2-1-3-12(13)15-8-16(23-22-15)17(24)20-11-5-6-14-10(7-11)9-19-21-14/h1-4,8-9,11H,5-7H2,(H,19,21)(H,20,24)(H,22,23)
• InChIKey: JORLRVNVEILZBA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-fluorophenyl)-N-(4,5,6,7-tetrahydro-1H-indazol-5-yl)-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: 5-(2-fluorophenyl)-N-(4,5,6,7-tetrahydro-1H-indazol-5-yl)-2H-pyrazole-3-carboxamide
• Synonyms: 3-(2-fluorophenyl)-N-(4,5,6,7-tetrahydro-1H-indazol-5-yl)-1H-pyrazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.072975
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 2.072926
• LogD (pH = 7.4): 2.0642598
• Log P: 2.0731611
• Molar Refractivity: 89.2459 cm^3
• Polarizability: 33.632355 Å^3
• Polar Surface Area: 86.46 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: 1.76
• LOG S: -3.08
• Polar Surface Area: 86.46 Å^2
• Rotatable Bonds: 3