2-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[4-(4-phenyl-1H-pyrazol-5-yl)piperidin-1-yl]ethan-1-one

• ChemBase ID: 732813
• Molecular Formular: C21H25N5O
• Molecular Mass: 363.4561
• Monoisotopic Mass: 363.20591045
• SMILES: c1(CC(=O)N2CCC(c3c(cn[nH]3)c3ccccc3)CC2)c([nH]nc1C)C
• Canonical SMILES: O=C(N1CCC(CC1)c1[nH]ncc1c1ccccc1)Cc1c(C)n[nH]c1C
• InChI: InChI=1S/C21H25N5O/c1-14-18(15(2)24-23-14)12-20(27)26-10-8-17(9-11-26)21-19(13-22-25-21)16-6-4-3-5-7-16/h3-7,13,17H,8-12H2,1-2H3,(H,22,25)(H,23,24)
• InChIKey: BPQLGZFPYQJDFT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[4-(4-phenyl-1H-pyrazol-5-yl)piperidin-1-yl]ethan-1-one
• IUPAC Traditional name: 2-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[4-(4-phenyl-2H-pyrazol-3-yl)piperidin-1-yl]ethanone
• Synonyms: 1-[(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]-4-(4-phenyl-1H-pyrazol-5-yl)piperidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.228533
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.9480201
• LogD (pH = 7.4): 1.9511253
• Log P: 1.9511651
• Molar Refractivity: 107.9735 cm^3
• Polarizability: 41.385433 Å^3
• Polar Surface Area: 77.67 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.06
• LOG S: -4.46
• Polar Surface Area: 77.67 Å^2
• Rotatable Bonds: 4