1-{5-[4-(4-benzyl-1H-pyrazol-5-yl)piperidine-1-carbonyl]-1H-pyrazol-3-yl}ethan-1-one

• ChemBase ID: 588827
• Molecular Formular: C21H23N5O2
• Molecular Mass: 377.43962
• Monoisotopic Mass: 377.185175
• SMILES: c1(cc(n[nH]1)C(=O)C)C(=O)N1CCC(c2c(cn[nH]2)Cc2ccccc2)CC1
• Canonical SMILES: O=C(c1[nH]nc(c1)C(=O)C)N1CCC(CC1)c1[nH]ncc1Cc1ccccc1
• InChI: InChI=1S/C21H23N5O2/c1-14(27)18-12-19(24-23-18)21(28)26-9-7-16(8-10-26)20-17(13-22-25-20)11-15-5-3-2-4-6-15/h2-6,12-13,16H,7-11H2,1H3,(H,22,25)(H,23,24)
• InChIKey: BHZUXTAJLIYMIR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{5-[4-(4-benzyl-1H-pyrazol-5-yl)piperidine-1-carbonyl]-1H-pyrazol-3-yl}ethan-1-one
• IUPAC Traditional name: 1-{5-[4-(4-benzyl-2H-pyrazol-3-yl)piperidine-1-carbonyl]-1H-pyrazol-3-yl}ethanone
• Synonyms: 1-(5-{[4-(4-benzyl-1H-pyrazol-5-yl)piperidin-1-yl]carbonyl}-1H-pyrazol-3-yl)ethanone

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 94.74 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 7.8380833
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.9460738
• LogD (pH = 7.4): 1.8169571
• Log P: 1.9481359
• Molar Refractivity: 108.6902 cm^3
• Polarizability: 39.97074 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 94.74 Å^2
• Rotatable Bonds: 5
• H Acceptors: 4
• H Donor: 2
• Log P: 0.49
• LOG S: -2.37