3-[3-(4-phenyl-1H-pyrazol-5-yl)piperidine-1-carbonyl]-1H-indazole

• ChemBase ID: 441956
• Molecular Formular: C22H21N5O
• Molecular Mass: 371.43504
• Monoisotopic Mass: 371.17461032
• SMILES: c1(n[nH]c2c1cccc2)C(=O)N1CC(c2c(cn[nH]2)c2ccccc2)CCC1
• Canonical SMILES: O=C(c1n[nH]c2c1cccc2)N1CCCC(C1)c1[nH]ncc1c1ccccc1
• InChI: InChI=1S/C22H21N5O/c28-22(21-17-10-4-5-11-19(17)24-26-21)27-12-6-9-16(14-27)20-18(13-23-25-20)15-7-2-1-3-8-15/h1-5,7-8,10-11,13,16H,6,9,12,14H2,(H,23,25)(H,24,26)
• InChIKey: JYFHWKFNKJAITD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.198091
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.0862784
• LogD (pH = 7.4): 3.0856783
• Log P: 3.086353
• Molar Refractivity: 110.0378 cm^3
• Polarizability: 43.358646 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: 2.45
• LOG S: -4.0
• Polar Surface Area: 77.67 Å^2
• Rotatable Bonds: 3