N4-(1,4-dimethyl-3-phenyl-1H-pyrazol-5-yl)morpholine-2,4-dicarboxamide

• ChemBase ID: 316577
• Molecular Formular: C17H21N5O3
• Molecular Mass: 343.38034
• Monoisotopic Mass: 343.16443956
• SMILES: c1(c(c(nn1C)c1ccccc1)C)NC(=O)N1CC(C(=O)N)OCC1
• Canonical SMILES: NC(=O)C1OCCN(C1)C(=O)Nc1n(C)nc(c1C)c1ccccc1
• InChI: InChI=1S/C17H21N5O3/c1-11-14(12-6-4-3-5-7-12)20-21(2)16(11)19-17(24)22-8-9-25-13(10-22)15(18)23/h3-7,13H,8-10H2,1-2H3,(H2,18,23)(H,19,24)
• InChIKey: GVNDMIFPHPQROJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.737953
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.0528462
• LogD (pH = 7.4): 1.0529065
• Log P: 1.0529075
• Molar Refractivity: 104.0798 cm^3
• Polarizability: 36.17696 Å^3
• Polar Surface Area: 102.48 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.11
• LOG S: -3.11
• Polar Surface Area: 102.48 Å^2
• Rotatable Bonds: 3