3-(4-ethyl-1H-pyrazol-5-yl)-1-[1-(2-methoxyphenyl)-1H-pyrazole-4-carbonyl]piperidine

• ChemBase ID: 738234
• Molecular Formular: C21H25N5O2
• Molecular Mass: 379.4555
• Monoisotopic Mass: 379.20082507
• SMILES: c1(C(=O)N2CC(c3c(cn[nH]3)CC)CCC2)cn(nc1)c1c(OC)cccc1
• Canonical SMILES: CCc1cn[nH]c1C1CCCN(C1)C(=O)c1cnn(c1)c1ccccc1OC
• InChI: InChI=1S/C21H25N5O2/c1-3-15-11-22-24-20(15)16-7-6-10-25(13-16)21(27)17-12-23-26(14-17)18-8-4-5-9-19(18)28-2/h4-5,8-9,11-12,14,16H,3,6-7,10,13H2,1-2H3,(H,22,24)
• InChIKey: STYUXKGPWDWASV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-ethyl-1H-pyrazol-5-yl)-1-[1-(2-methoxyphenyl)-1H-pyrazole-4-carbonyl]piperidine
• IUPAC Traditional name: 3-(4-ethyl-2H-pyrazol-3-yl)-1-[1-(2-methoxyphenyl)pyrazole-4-carbonyl]piperidine
• Synonyms: 3-(4-ethyl-1H-pyrazol-5-yl)-1-{[1-(2-methoxyphenyl)-1H-pyrazol-4-yl]carbonyl}piperidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.256258
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.6162112
• LogD (pH = 7.4): 2.6163511
• Log P: 2.6163528
• Molar Refractivity: 109.7256 cm^3
• Polarizability: 41.249756 Å^3
• Polar Surface Area: 76.04 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.76
• LOG S: -4.32
• Polar Surface Area: 76.04 Å^2
• Rotatable Bonds: 5