N4-(1-tert-butyl-4-phenyl-1H-pyrazol-5-yl)morpholine-2,4-dicarboxamide

• ChemBase ID: 431699
• Molecular Formular: C19H25N5O3
• Molecular Mass: 371.4335
• Monoisotopic Mass: 371.19573969
• SMILES: c1(n(ncc1c1ccccc1)C(C)(C)C)NC(=O)N1CC(C(=O)N)OCC1
• Canonical SMILES: NC(=O)C1OCCN(C1)C(=O)Nc1c(cnn1C(C)(C)C)c1ccccc1
• InChI: InChI=1S/C19H25N5O3/c1-19(2,3)24-17(14(11-21-24)13-7-5-4-6-8-13)22-18(26)23-9-10-27-15(12-23)16(20)25/h4-8,11,15H,9-10,12H2,1-3H3,(H2,20,25)(H,22,26)
• InChIKey: CTVSOLYMJAMMJJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N4-(1-tert-butyl-4-phenyl-1H-pyrazol-5-yl)morpholine-2,4-dicarboxamide
• IUPAC Traditional name: N4-(2-tert-butyl-4-phenylpyrazol-3-yl)morpholine-2,4-dicarboxamide
• Synonyms: N~4~-(1-tert-butyl-4-phenyl-1H-pyrazol-5-yl)morpholine-2,4-dicarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.995921
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.2075698
• LogD (pH = 7.4): 1.207594
• Log P: 1.2075953
• Molar Refractivity: 113.2162 cm^3
• Polarizability: 39.931877 Å^3
• Polar Surface Area: 102.48 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.93
• LOG S: -2.7
• Polar Surface Area: 102.48 Å^2
• Rotatable Bonds: 4