1-[(1,3-diphenyl-1H-pyrazol-4-yl)methyl]-3-(1H-pyrazol-5-yl)piperidine

• ChemBase ID: 412970
• Molecular Formular: C24H25N5
• Molecular Mass: 383.4888
• Monoisotopic Mass: 383.21099583
• SMILES: c1(c(nn(c1)c1ccccc1)c1ccccc1)CN1CC(c2[nH]ncc2)CCC1
• Canonical SMILES: c1ccc(cc1)c1nn(cc1CN1CCCC(C1)c1ccn[nH]1)c1ccccc1
• InChI: InChI=1S/C24H25N5/c1-3-8-19(9-4-1)24-21(18-29(27-24)22-11-5-2-6-12-22)17-28-15-7-10-20(16-28)23-13-14-25-26-23/h1-6,8-9,11-14,18,20H,7,10,15-17H2,(H,25,26)
• InChIKey: OPAXHCFSELFXJI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(1,3-diphenyl-1H-pyrazol-4-yl)methyl]-3-(1H-pyrazol-5-yl)piperidine
• IUPAC Traditional name: 1-[(1,3-diphenylpyrazol-4-yl)methyl]-3-(2H-pyrazol-3-yl)piperidine
• Synonyms: 1-[(1,3-diphenyl-1H-pyrazol-4-yl)methyl]-3-(1H-pyrazol-5-yl)piperidine

CALCULATED PROPERTIES

JChem

• Lipinski's Rule of Five: true
• LogD (pH = 7.4): 2.6361454
• Log P: 4.492514
• Molar Refractivity: 118.0553 cm^3
• Polarizability: 46.629368 Å^3
• Polar Surface Area: 49.74 Å^2
• Rotatable Bonds: 5
• Acid pKa: 14.365502
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1815038

供应商提供(Chembridge)

• Log P: 4.44
• LOG S: -5.79
• Polar Surface Area: 49.74 Å^2
• Rotatable Bonds: 5
• H Acceptors: 4
• H Donor: 1