N-{1-[1-(cyclopent-1-ene-1-carbonyl)piperidin-4-yl]-1H-pyrazol-5-yl}-2,2-dimethylpropanamide

• ChemBase ID: 374618
• Molecular Formular: C19H28N4O2
• Molecular Mass: 344.45122
• Monoisotopic Mass: 344.22122616
• SMILES: c1(n(ncc1)C1CCN(C(=O)C2=CCCC2)CC1)NC(=O)C(C)(C)C
• Canonical SMILES: O=C(C(C)(C)C)Nc1ccnn1C1CCN(CC1)C(=O)C1=CCCC1
• InChI: InChI=1S/C19H28N4O2/c1-19(2,3)18(25)21-16-8-11-20-23(16)15-9-12-22(13-10-15)17(24)14-6-4-5-7-14/h6,8,11,15H,4-5,7,9-10,12-13H2,1-3H3,(H,21,25)
• InChIKey: KAMBTCPNILQOMW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1-[1-(cyclopent-1-ene-1-carbonyl)piperidin-4-yl]-1H-pyrazol-5-yl}-2,2-dimethylpropanamide
• IUPAC Traditional name: N-{2-[1-(cyclopent-1-ene-1-carbonyl)piperidin-4-yl]pyrazol-3-yl}-2,2-dimethylpropanamide
• Synonyms: N-{1-[1-(1-cyclopenten-1-ylcarbonyl)-4-piperidinyl]-1H-pyrazol-5-yl}-2,2-dimethylpropanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.3784485
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.3005898
• LogD (pH = 7.4): 2.300664
• Log P: 2.3006654
• Molar Refractivity: 109.9795 cm^3
• Polarizability: 37.316315 Å^3
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.87
• LOG S: -5.26
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 4