4-[4-(2-methylphenyl)-1H-pyrazol-5-yl]-1-{pyrazolo[1,5-a]pyridine-3-carbonyl}piperidine

• ChemBase ID: 504564
• Molecular Formular: C23H23N5O
• Molecular Mass: 385.46162
• Monoisotopic Mass: 385.19026038
• SMILES: c1(c2n(nc1)cccc2)C(=O)N1CCC(c2c(c3c(C)cccc3)cn[nH]2)CC1
• Canonical SMILES: Cc1ccccc1c1cn[nH]c1C1CCN(CC1)C(=O)c1cnn2c1cccc2
• InChI: InChI=1S/C23H23N5O/c1-16-6-2-3-7-18(16)19-14-24-26-22(19)17-9-12-27(13-10-17)23(29)20-15-25-28-11-5-4-8-21(20)28/h2-8,11,14-15,17H,9-10,12-13H2,1H3,(H,24,26)
• InChIKey: ILYXOEKVYRPBPQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[4-(2-methylphenyl)-1H-pyrazol-5-yl]-1-{pyrazolo[1,5-a]pyridine-3-carbonyl}piperidine
• IUPAC Traditional name: 4-[4-(2-methylphenyl)-2H-pyrazol-3-yl]-1-{pyrazolo[1,5-a]pyridine-3-carbonyl}piperidine
• Synonyms: 3-({4-[4-(2-methylphenyl)-1H-pyrazol-5-yl]piperidin-1-yl}carbonyl)pyrazolo[1,5-a]pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.351173
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.379166
• LogD (pH = 7.4): 3.3792417
• Log P: 3.3792427
• Molar Refractivity: 125.4546 cm^3
• Polarizability: 44.40854 Å^3
• Polar Surface Area: 66.29 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.96
• LOG S: -4.54
• Polar Surface Area: 66.29 Å^2
• Rotatable Bonds: 3