4-[4-(3-methylphenyl)-1H-pyrazol-5-yl]-1-(1H-pyrazole-3-carbonyl)piperidine

• ChemBase ID: 825461
• Molecular Formular: C19H21N5O
• Molecular Mass: 335.40294
• Monoisotopic Mass: 335.17461032
• SMILES: c1(c([nH]nc1)C1CCN(C(=O)c2n[nH]cc2)CC1)c1cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)c1cn[nH]c1C1CCN(CC1)C(=O)c1n[nH]cc1
• InChI: InChI=1S/C19H21N5O/c1-13-3-2-4-15(11-13)16-12-21-23-18(16)14-6-9-24(10-7-14)19(25)17-5-8-20-22-17/h2-5,8,11-12,14H,6-7,9-10H2,1H3,(H,20,22)(H,21,23)
• InChIKey: IDVZZJRPXFBZSD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.322424
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.5392652
• LogD (pH = 7.4): 2.538824
• Log P: 2.5393398
• Molar Refractivity: 98.8501 cm^3
• Polarizability: 37.572987 Å^3
• Polar Surface Area: 77.67 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.4
• LOG S: -2.84
• Polar Surface Area: 77.67 Å^2
• Rotatable Bonds: 3