3-(4-benzyl-1H-pyrazol-5-yl)-1-(1-methyl-1H-pyrazole-4-carbonyl)piperidine

• ChemBase ID: 738529
• Molecular Formular: C20H23N5O
• Molecular Mass: 349.42952
• Monoisotopic Mass: 349.19026038
• SMILES: c1(C(=O)N2CC(c3c(cn[nH]3)Cc3ccccc3)CCC2)cn(nc1)C
• Canonical SMILES: Cn1ncc(c1)C(=O)N1CCCC(C1)c1[nH]ncc1Cc1ccccc1
• InChI: InChI=1S/C20H23N5O/c1-24-13-18(12-22-24)20(26)25-9-5-8-16(14-25)19-17(11-21-23-19)10-15-6-3-2-4-7-15/h2-4,6-7,11-13,16H,5,8-10,14H2,1H3,(H,21,23)
• InChIKey: YNSXMBSRWDCWSK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-benzyl-1H-pyrazol-5-yl)-1-(1-methyl-1H-pyrazole-4-carbonyl)piperidine
• IUPAC Traditional name: 3-(4-benzyl-2H-pyrazol-3-yl)-1-(1-methylpyrazole-4-carbonyl)piperidine
• Synonyms: 3-(4-benzyl-1H-pyrazol-5-yl)-1-[(1-methyl-1H-pyrazol-4-yl)carbonyl]piperidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.806199
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.2497356
• LogD (pH = 7.4): 2.249868
• Log P: 2.2498696
• Molar Refractivity: 113.8991 cm^3
• Polarizability: 37.97323 Å^3
• Polar Surface Area: 66.81 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.45
• LOG S: -2.99
• Polar Surface Area: 66.81 Å^2
• Rotatable Bonds: 4