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

• ChemBase ID: 823944
• Molecular Formular: C18H30N4O
• Molecular Mass: 318.457
• Monoisotopic Mass: 318.2419616
• SMILES: c1(n(ncc1)C1CCN(CC1)CC1CCC1)NC(=O)C(C)(C)C
• Canonical SMILES: O=C(C(C)(C)C)Nc1ccnn1C1CCN(CC1)CC1CCC1
• InChI: InChI=1S/C18H30N4O/c1-18(2,3)17(23)20-16-7-10-19-22(16)15-8-11-21(12-9-15)13-14-5-4-6-14/h7,10,14-15H,4-6,8-9,11-13H2,1-3H3,(H,20,23)
• InChIKey: CROKKDNTZNGRCK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1-[1-(cyclobutylmethyl)piperidin-4-yl]-1H-pyrazol-5-yl}-2,2-dimethylpropanamide
• IUPAC Traditional name: N-{2-[1-(cyclobutylmethyl)piperidin-4-yl]pyrazol-3-yl}-2,2-dimethylpropanamide
• Synonyms: N-{1-[1-(cyclobutylmethyl)piperidin-4-yl]-1H-pyrazol-5-yl}-2,2-dimethylpropanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.378534
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.635097
• LogD (pH = 7.4): 0.54453635
• Log P: 2.7795959
• Molar Refractivity: 104.7742 cm^3
• Polarizability: 35.945652 Å^3
• Polar Surface Area: 50.16 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: 2.99
• LOG S: -4.08
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 5