N-{1-[1-(4-tert-butylbenzoyl)piperidin-4-yl]-1H-pyrazol-5-yl}-3-methylbutanamide

• ChemBase ID: 739707
• Molecular Formular: C24H34N4O2
• Molecular Mass: 410.55236
• Monoisotopic Mass: 410.26817635
• SMILES: c1(n(ncc1)C1CCN(C(=O)c2ccc(C(C)(C)C)cc2)CC1)NC(=O)CC(C)C
• Canonical SMILES: CC(CC(=O)Nc1ccnn1C1CCN(CC1)C(=O)c1ccc(cc1)C(C)(C)C)C
• InChI: InChI=1S/C24H34N4O2/c1-17(2)16-22(29)26-21-10-13-25-28(21)20-11-14-27(15-12-20)23(30)18-6-8-19(9-7-18)24(3,4)5/h6-10,13,17,20H,11-12,14-16H2,1-5H3,(H,26,29)
• InChIKey: CGYHUQBHEVWUAB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1-[1-(4-tert-butylbenzoyl)piperidin-4-yl]-1H-pyrazol-5-yl}-3-methylbutanamide
• IUPAC Traditional name: N-{2-[1-(4-tert-butylbenzoyl)piperidin-4-yl]pyrazol-3-yl}-3-methylbutanamide
• Synonyms: N-{1-[1-(4-tert-butylbenzoyl)-4-piperidinyl]-1H-pyrazol-5-yl}-3-methylbutanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.5198145
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.8130872
• LogD (pH = 7.4): 3.8131607
• Log P: 3.813162
• Molar Refractivity: 131.9129 cm^3
• Polarizability: 45.733368 Å^3
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.44
• LOG S: -7.43
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 5