3-ethyl-1-(1H-pyrazole-4-carbonyl)piperidine-3-carboxamide

• ChemBase ID: 643143
• Molecular Formular: C12H18N4O2
• Molecular Mass: 250.29692
• Monoisotopic Mass: 250.14297584
• SMILES: N1(C(=O)c2c[nH]nc2)CC(C(=O)N)(CCC1)CC
• Canonical SMILES: CCC1(CCCN(C1)C(=O)c1c[nH]nc1)C(=O)N
• InChI: InChI=1S/C12H18N4O2/c1-2-12(11(13)18)4-3-5-16(8-12)10(17)9-6-14-15-7-9/h6-7H,2-5,8H2,1H3,(H2,13,18)(H,14,15)
• InChIKey: HUJTXRVXAZYACY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-ethyl-1-(1H-pyrazole-4-carbonyl)piperidine-3-carboxamide
• IUPAC Traditional name: 3-ethyl-1-(1H-pyrazole-4-carbonyl)piperidine-3-carboxamide
• Synonyms: 3-ethyl-1-(1H-pyrazol-4-ylcarbonyl)piperidine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.971491
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.00195291
• LogD (pH = 7.4): -0.00307425
• Log P: -0.001919308
• Molar Refractivity: 67.7693 cm^3
• Polarizability: 25.242044 Å^3
• Polar Surface Area: 92.08 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: -0.89
• LOG S: -1.58
• Polar Surface Area: 92.08 Å^2
• Rotatable Bonds: 3