1-{3-[4-(4-methylphenyl)-1H-pyrazol-5-yl]piperidin-1-yl}-3-(1H-pyrazol-1-yl)propan-1-one

• ChemBase ID: 659369
• Molecular Formular: C21H25N5O
• Molecular Mass: 363.4561
• Monoisotopic Mass: 363.20591045
• SMILES: c1(c(c2ccc(cc2)C)cn[nH]1)C1CN(C(=O)CCn2nccc2)CCC1
• Canonical SMILES: Cc1ccc(cc1)c1cn[nH]c1C1CCCN(C1)C(=O)CCn1cccn1
• InChI: InChI=1S/C21H25N5O/c1-16-5-7-17(8-6-16)19-14-22-24-21(19)18-4-2-11-25(15-18)20(27)9-13-26-12-3-10-23-26/h3,5-8,10,12,14,18H,2,4,9,11,13,15H2,1H3,(H,22,24)
• InChIKey: KQOROBNCAPNNCM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{3-[4-(4-methylphenyl)-1H-pyrazol-5-yl]piperidin-1-yl}-3-(1H-pyrazol-1-yl)propan-1-one
• IUPAC Traditional name: 1-{3-[4-(4-methylphenyl)-2H-pyrazol-3-yl]piperidin-1-yl}-3-(pyrazol-1-yl)propan-1-one
• Synonyms: 3-[4-(4-methylphenyl)-1H-pyrazol-5-yl]-1-[3-(1H-pyrazol-1-yl)propanoyl]piperidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.406337
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.3759344
• LogD (pH = 7.4): 2.376133
• Log P: 2.3761356
• Molar Refractivity: 117.8671 cm^3
• Polarizability: 41.46974 Å^3
• Polar Surface Area: 66.81 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.06
• LOG S: -4.46
• Polar Surface Area: 66.81 Å^2
• Rotatable Bonds: 5