2-[4-(3-ethyl-1H-pyrazole-4-carbonyl)morpholin-3-yl]-N-(4-methoxy-2-methylphenyl)acetamide

• ChemBase ID: 846291
• Molecular Formular: C20H26N4O4
• Molecular Mass: 386.44484
• Monoisotopic Mass: 386.19540533
• SMILES: c1(C(=O)N2C(CC(=O)Nc3c(cc(cc3)OC)C)COCC2)c(n[nH]c1)CC
• Canonical SMILES: CCc1n[nH]cc1C(=O)N1CCOCC1CC(=O)Nc1ccc(cc1C)OC
• InChI: InChI=1S/C20H26N4O4/c1-4-17-16(11-21-23-17)20(26)24-7-8-28-12-14(24)10-19(25)22-18-6-5-15(27-3)9-13(18)2/h5-6,9,11,14H,4,7-8,10,12H2,1-3H3,(H,21,23)(H,22,25)
• InChIKey: XRXQEXLCRZUPAZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(3-ethyl-1H-pyrazole-4-carbonyl)morpholin-3-yl]-N-(4-methoxy-2-methylphenyl)acetamide
• IUPAC Traditional name: 2-[4-(3-ethyl-1H-pyrazole-4-carbonyl)morpholin-3-yl]-N-(4-methoxy-2-methylphenyl)acetamide
• Synonyms: 2-{4-[(3-ethyl-1H-pyrazol-4-yl)carbonyl]-3-morpholinyl}-N-(4-methoxy-2-methylphenyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.48553
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.7534851
• LogD (pH = 7.4): 1.7536056
• Log P: 1.7536429
• Molar Refractivity: 107.146 cm^3
• Polarizability: 39.712574 Å^3
• Polar Surface Area: 96.55 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.94
• LOG S: -2.82
• Polar Surface Area: 96.55 Å^2
• Rotatable Bonds: 6