3-{3-[4-(4-fluorophenyl)-1H-pyrazol-5-yl]piperidine-1-carbonyl}-1H-indazole

• ChemBase ID: 699421
• Molecular Formular: C22H20FN5O
• Molecular Mass: 389.4255032
• Monoisotopic Mass: 389.16518851
• SMILES: c1(n[nH]c2c1cccc2)C(=O)N1CC(c2c(c3ccc(cc3)F)cn[nH]2)CCC1
• Canonical SMILES: Fc1ccc(cc1)c1cn[nH]c1C1CCCN(C1)C(=O)c1n[nH]c2c1cccc2
• InChI: InChI=1S/C22H20FN5O/c23-16-9-7-14(8-10-16)18-12-24-26-20(18)15-4-3-11-28(13-15)22(29)21-17-5-1-2-6-19(17)25-27-21/h1-2,5-10,12,15H,3-4,11,13H2,(H,24,26)(H,25,27)
• InChIKey: HRQGHPARNSLUKC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{3-[4-(4-fluorophenyl)-1H-pyrazol-5-yl]piperidine-1-carbonyl}-1H-indazole
• IUPAC Traditional name: 3-{3-[4-(4-fluorophenyl)-2H-pyrazol-3-yl]piperidine-1-carbonyl}-1H-indazole
• Synonyms: 3-({3-[4-(4-fluorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl}carbonyl)-1H-indazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.198101
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.22898
• LogD (pH = 7.4): 3.2283804
• Log P: 3.2290552
• Molar Refractivity: 110.2542 cm^3
• Polarizability: 42.962444 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: 2.39
• LOG S: -4.08
• Polar Surface Area: 77.67 Å^2
• Rotatable Bonds: 3