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

• ChemBase ID: 520640
• Molecular Formular: C17H21N5O3
• Molecular Mass: 343.38034
• Monoisotopic Mass: 343.16443956
• SMILES: n1(nc(cc1C)C)c1c(NC(=O)N2CC(C(=O)N)OCC2)cccc1
• Canonical SMILES: NC(=O)C1OCCN(C1)C(=O)Nc1ccccc1n1nc(cc1C)C
• InChI: InChI=1S/C17H21N5O3/c1-11-9-12(2)22(20-11)14-6-4-3-5-13(14)19-17(24)21-7-8-25-15(10-21)16(18)23/h3-6,9,15H,7-8,10H2,1-2H3,(H2,18,23)(H,19,24)
• InChIKey: BYTOECARTLZHLF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.460138
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.40474007
• LogD (pH = 7.4): 0.40598974
• Log P: 0.40600932
• Molar Refractivity: 94.2206 cm^3
• Polarizability: 35.514446 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: 0.38
• LOG S: -2.03
• Polar Surface Area: 102.48 Å^2
• Rotatable Bonds: 3