ethyl 2-[4-(2-{4-[2-(2-methoxyphenyl)acetamido]-1H-pyrazol-1-yl}acetyl)morpholin-3-yl]acetate

• ChemBase ID: 495196
• Molecular Formular: C22H28N4O6
• Molecular Mass: 444.48092
• Monoisotopic Mass: 444.20088464
• SMILES: C(=O)(N1C(CC(=O)OCC)COCC1)Cn1ncc(c1)NC(=O)Cc1c(OC)cccc1
• Canonical SMILES: CCOC(=O)CC1COCCN1C(=O)Cn1ncc(c1)NC(=O)Cc1ccccc1OC
• InChI: InChI=1S/C22H28N4O6/c1-3-32-22(29)11-18-15-31-9-8-26(18)21(28)14-25-13-17(12-23-25)24-20(27)10-16-6-4-5-7-19(16)30-2/h4-7,12-13,18H,3,8-11,14-15H2,1-2H3,(H,24,27)
• InChIKey: QVWNTEDPWUNDMN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-[4-(2-{4-[2-(2-methoxyphenyl)acetamido]-1H-pyrazol-1-yl}acetyl)morpholin-3-yl]acetate
• IUPAC Traditional name: ethyl 2-[4-(2-{4-[2-(2-methoxyphenyl)acetamido]pyrazol-1-yl}acetyl)morpholin-3-yl]acetate
• Synonyms: ethyl {4-[(4-{[(2-methoxyphenyl)acetyl]amino}-1H-pyrazol-1-yl)acetyl]-3-morpholinyl}acetate

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.703778
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.49282494
• LogD (pH = 7.4): 0.49282157
• Log P: 0.4928423
• Molar Refractivity: 127.7561 cm^3
• Polarizability: 44.57326 Å^3
• Polar Surface Area: 111.99 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 1
• Log P: 1.97
• LOG S: -4.38
• Polar Surface Area: 111.99 Å^2
• Rotatable Bonds: 7