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

• ChemBase ID: 655253
• Molecular Formular: C23H36N4O
• Molecular Mass: 384.55814
• Monoisotopic Mass: 384.28891179
• SMILES: c1(n(ncc1)C1CCN(C2C3CC4CC2CC(C3)C4)CC1)NC(=O)C(C)(C)C
• Canonical SMILES: O=C(C(C)(C)C)Nc1ccnn1C1CCN(CC1)C1C2CC3CC1CC(C2)C3
• InChI: InChI=1S/C23H36N4O/c1-23(2,3)22(28)25-20-4-7-24-27(20)19-5-8-26(9-6-19)21-17-11-15-10-16(13-17)14-18(21)12-15/h4,7,15-19,21H,5-6,8-14H2,1-3H3,(H,25,28)
• InChIKey: ULFYZMNBPFVSIK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.379183
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.23955692
• LogD (pH = 7.4): 0.7041041
• Log P: 3.7302523
• Molar Refractivity: 123.6814 cm^3
• Polarizability: 43.697273 Å^3
• Polar Surface Area: 50.16 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: 3.38
• LOG S: -5.5
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 4