ethyl 2-(4-{4-[4-(2,4-dimethylbenzamido)-1H-pyrazol-1-yl]benzoyl}morpholin-3-yl)acetate

• ChemBase ID: 462698
• Molecular Formular: C27H30N4O5
• Molecular Mass: 490.5509
• Monoisotopic Mass: 490.22162008
• SMILES: N1(C(=O)c2ccc(n3ncc(c3)NC(=O)c3c(cc(cc3)C)C)cc2)C(CC(=O)OCC)COCC1
• Canonical SMILES: CCOC(=O)CC1COCCN1C(=O)c1ccc(cc1)n1ncc(c1)NC(=O)c1ccc(cc1C)C
• InChI: InChI=1S/C27H30N4O5/c1-4-36-25(32)14-23-17-35-12-11-30(23)27(34)20-6-8-22(9-7-20)31-16-21(15-28-31)29-26(33)24-10-5-18(2)13-19(24)3/h5-10,13,15-16,23H,4,11-12,14,17H2,1-3H3,(H,29,33)
• InChIKey: CXTCYPQEKHVOLN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-(4-{4-[4-(2,4-dimethylbenzamido)-1H-pyrazol-1-yl]benzoyl}morpholin-3-yl)acetate
• IUPAC Traditional name: ethyl 2-(4-{4-[4-(2,4-dimethylbenzamido)pyrazol-1-yl]benzoyl}morpholin-3-yl)acetate
• Synonyms: ethyl [4-(4-{4-[(2,4-dimethylbenzoyl)amino]-1H-pyrazol-1-yl}benzoyl)-3-morpholinyl]acetate

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.669166
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.5347402
• LogD (pH = 7.4): 3.5347488
• Log P: 3.534749
• Molar Refractivity: 137.9538 cm^3
• Polarizability: 51.853012 Å^3
• Polar Surface Area: 102.76 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 3.76
• LOG S: -6.55
• Polar Surface Area: 102.76 Å^2
• Rotatable Bonds: 6