3-(4-benzyl-1H-pyrazol-5-yl)-1-{3-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]benzoyl}piperidine

• ChemBase ID: 481042
• Molecular Formular: C28H31N5O
• Molecular Mass: 453.57864
• Monoisotopic Mass: 453.25286064
• SMILES: n1(nc(cc1C)C)Cc1cc(C(=O)N2CC(c3c(cn[nH]3)Cc3ccccc3)CCC2)ccc1
• Canonical SMILES: Cc1nn(c(c1)C)Cc1cccc(c1)C(=O)N1CCCC(C1)c1[nH]ncc1Cc1ccccc1
• InChI: InChI=1S/C28H31N5O/c1-20-14-21(2)33(31-20)18-23-10-6-11-24(16-23)28(34)32-13-7-12-25(19-32)27-26(17-29-30-27)15-22-8-4-3-5-9-22/h3-6,8-11,14,16-17,25H,7,12-13,15,18-19H2,1-2H3,(H,29,30)
• InChIKey: XVYMZSZPDUUFQP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-benzyl-1H-pyrazol-5-yl)-1-{3-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]benzoyl}piperidine
• IUPAC Traditional name: 3-(4-benzyl-2H-pyrazol-3-yl)-1-{3-[(3,5-dimethylpyrazol-1-yl)methyl]benzoyl}piperidine
• Synonyms: 3-(4-benzyl-1H-pyrazol-5-yl)-1-{3-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]benzoyl}piperidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.806199
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.302386
• LogD (pH = 7.4): 4.305238
• Log P: 4.3052745
• Molar Refractivity: 148.2529 cm^3
• Polarizability: 51.086708 Å^3
• Polar Surface Area: 66.81 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.43
• LOG S: -7.55
• Polar Surface Area: 66.81 Å^2
• Rotatable Bonds: 6