2,2-dimethyl-N-(1-{1-[3-(propan-2-yl)-1,2-oxazole-5-carbonyl]piperidin-4-yl}-1H-pyrazol-5-yl)propanamide

• ChemBase ID: 583877
• Molecular Formular: C20H29N5O3
• Molecular Mass: 387.47596
• Monoisotopic Mass: 387.22703981
• SMILES: c1(cc(no1)C(C)C)C(=O)N1CCC(n2c(NC(=O)C(C)(C)C)ccn2)CC1
• Canonical SMILES: O=C(C(C)(C)C)Nc1ccnn1C1CCN(CC1)C(=O)c1onc(c1)C(C)C
• InChI: InChI=1S/C20H29N5O3/c1-13(2)15-12-16(28-23-15)18(26)24-10-7-14(8-11-24)25-17(6-9-21-25)22-19(27)20(3,4)5/h6,9,12-14H,7-8,10-11H2,1-5H3,(H,22,27)
• InChIKey: QTDJODLZHSAWHE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2-dimethyl-N-(1-{1-[3-(propan-2-yl)-1,2-oxazole-5-carbonyl]piperidin-4-yl}-1H-pyrazol-5-yl)propanamide
• IUPAC Traditional name: N-{2-[1-(3-isopropyl-1,2-oxazole-5-carbonyl)piperidin-4-yl]pyrazol-3-yl}-2,2-dimethylpropanamide
• Synonyms: N-(1-{1-[(3-isopropyl-5-isoxazolyl)carbonyl]-4-piperidinyl}-1H-pyrazol-5-yl)-2,2-dimethylpropanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.3784485
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.294883
• LogD (pH = 7.4): 2.294956
• Log P: 2.2949574
• Molar Refractivity: 118.2853 cm^3
• Polarizability: 39.93938 Å^3
• Polar Surface Area: 93.26 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.09
• LOG S: -6.0
• Polar Surface Area: 93.26 Å^2
• Rotatable Bonds: 4