N-(1-phenyl-1H-pyrazol-5-yl)-2-[2-(1H-pyrazol-1-yl)ethyl]piperidine-1-carboxamide

• ChemBase ID: 818509
• Molecular Formular: C20H24N6O
• Molecular Mass: 364.44416
• Monoisotopic Mass: 364.20115942
• SMILES: c1(NC(=O)N2C(CCn3nccc3)CCCC2)n(ncc1)c1ccccc1
• Canonical SMILES: O=C(N1CCCCC1CCn1cccn1)Nc1ccnn1c1ccccc1
• InChI: InChI=1S/C20H24N6O/c27-20(23-19-10-13-22-26(19)18-8-2-1-3-9-18)25-15-5-4-7-17(25)11-16-24-14-6-12-21-24/h1-3,6,8-10,12-14,17H,4-5,7,11,15-16H2,(H,23,27)
• InChIKey: MVCWYGHNJCSELG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-phenyl-1H-pyrazol-5-yl)-2-[2-(1H-pyrazol-1-yl)ethyl]piperidine-1-carboxamide
• IUPAC Traditional name: N-(2-phenylpyrazol-3-yl)-2-[2-(pyrazol-1-yl)ethyl]piperidine-1-carboxamide
• Synonyms: N-(1-phenyl-1H-pyrazol-5-yl)-2-[2-(1H-pyrazol-1-yl)ethyl]piperidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.917976
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.699381
• LogD (pH = 7.4): 2.6995428
• Log P: 2.699546
• Molar Refractivity: 116.6761 cm^3
• Polarizability: 40.14331 Å^3
• Polar Surface Area: 67.98 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.68
• LOG S: -4.15
• Polar Surface Area: 67.98 Å^2
• Rotatable Bonds: 5