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

• ChemBase ID: 542927
• Molecular Formular: C20H23N5O
• Molecular Mass: 349.42952
• Monoisotopic Mass: 349.19026038
• SMILES: c1(C(=O)N2CCC(c3[nH]nc(c3)Cc3ccccc3)CC2)[nH]nc(c1)C
• Canonical SMILES: Cc1n[nH]c(c1)C(=O)N1CCC(CC1)c1[nH]nc(c1)Cc1ccccc1
• InChI: InChI=1S/C20H23N5O/c1-14-11-19(24-21-14)20(26)25-9-7-16(8-10-25)18-13-17(22-23-18)12-15-5-3-2-4-6-15/h2-6,11,13,16H,7-10,12H2,1H3,(H,21,24)(H,22,23)
• InChIKey: WAIQUVOTMUQEDI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.847738
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.009261
• LogD (pH = 7.4): 2.0084076
• Log P: 2.0099242
• Molar Refractivity: 102.8271 cm^3
• Polarizability: 37.972588 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: 1.43
• LOG S: -2.97
• Polar Surface Area: 77.67 Å^2
• Rotatable Bonds: 4