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

• ChemBase ID: 679972
• Molecular Formular: C19H21N5O
• Molecular Mass: 335.40294
• Monoisotopic Mass: 335.17461032
• SMILES: c1(C(=O)N2CC(c3[nH]ncc3)CCC2)cn(nc1)Cc1ccccc1
• Canonical SMILES: O=C(c1cnn(c1)Cc1ccccc1)N1CCCC(C1)c1ccn[nH]1
• InChI: InChI=1S/C19H21N5O/c25-19(23-10-4-7-16(13-23)18-8-9-20-22-18)17-11-21-24(14-17)12-15-5-2-1-3-6-15/h1-3,5-6,8-9,11,14,16H,4,7,10,12-13H2,(H,20,22)
• InChIKey: MLZZBTLLTIERRN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.548873
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8823776
• LogD (pH = 7.4): 1.8825463
• Log P: 1.8825487
• Molar Refractivity: 108.7745 cm^3
• Polarizability: 36.20964 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: 1.08
• LOG S: -2.57
• Polar Surface Area: 66.81 Å^2
• Rotatable Bonds: 4