N-{1-[1-(4-methyl-2-oxopentanoyl)piperidin-4-yl]-1H-pyrazol-5-yl}oxolane-3-carboxamide

• ChemBase ID: 696204
• Molecular Formular: C19H28N4O4
• Molecular Mass: 376.45002
• Monoisotopic Mass: 376.2110554
• SMILES: c1(n(ncc1)C1CCN(C(=O)C(=O)CC(C)C)CC1)NC(=O)C1COCC1
• Canonical SMILES: CC(CC(=O)C(=O)N1CCC(CC1)n1nccc1NC(=O)C1CCOC1)C
• InChI: InChI=1S/C19H28N4O4/c1-13(2)11-16(24)19(26)22-8-4-15(5-9-22)23-17(3-7-20-23)21-18(25)14-6-10-27-12-14/h3,7,13-15H,4-6,8-12H2,1-2H3,(H,21,25)
• InChIKey: QOVHNJKFPAQWNV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1-[1-(4-methyl-2-oxopentanoyl)piperidin-4-yl]-1H-pyrazol-5-yl}oxolane-3-carboxamide
• IUPAC Traditional name: N-{2-[1-(4-methyl-2-oxopentanoyl)piperidin-4-yl]pyrazol-3-yl}oxolane-3-carboxamide
• Synonyms: N-{1-[1-(4-methyl-2-oxopentanoyl)-4-piperidinyl]-1H-pyrazol-5-yl}tetrahydro-3-furancarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.384283
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.8354217
• LogD (pH = 7.4): 0.8354942
• Log P: 0.8354956
• Molar Refractivity: 111.9182 cm^3
• Polarizability: 38.38516 Å^3
• Polar Surface Area: 93.53 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.11
• LOG S: -4.32
• Polar Surface Area: 93.53 Å^2
• Rotatable Bonds: 5