2-[3-(4-phenyl-1H-pyrazol-5-yl)piperidine-1-carbonyl]-1H-indole

• ChemBase ID: 314367
• Molecular Formular: C23H22N4O
• Molecular Mass: 370.44698
• Monoisotopic Mass: 370.17936134
• SMILES: c1(C(=O)N2CC(c3c(cn[nH]3)c3ccccc3)CCC2)[nH]c2c(c1)cccc2
• Canonical SMILES: O=C(c1cc2c([nH]1)cccc2)N1CCCC(C1)c1[nH]ncc1c1ccccc1
• InChI: InChI=1S/C23H22N4O/c28-23(21-13-17-9-4-5-11-20(17)25-21)27-12-6-10-18(15-27)22-19(14-24-26-22)16-7-2-1-3-8-16/h1-5,7-9,11,13-14,18,25H,6,10,12,15H2,(H,24,26)
• InChIKey: WOZGUELFOOVYPC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.323932
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.396138
• LogD (pH = 7.4): 3.3961987
• Log P: 3.396204
• Molar Refractivity: 111.3587 cm^3
• Polarizability: 44.27867 Å^3
• Polar Surface Area: 64.78 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 2.61
• LOG S: -4.13
• Polar Surface Area: 64.78 Å^2
• Rotatable Bonds: 3