ethyl 3-({4-[4-(2-methoxyacetamido)-1H-pyrazol-1-yl]phenyl}formamido)propanoate

• ChemBase ID: 619393
• Molecular Formular: C18H22N4O5
• Molecular Mass: 374.39108
• Monoisotopic Mass: 374.15901982
• SMILES: n1(ncc(c1)NC(=O)COC)c1ccc(C(=O)NCCC(=O)OCC)cc1
• Canonical SMILES: CCOC(=O)CCNC(=O)c1ccc(cc1)n1ncc(c1)NC(=O)COC
• InChI: InChI=1S/C18H22N4O5/c1-3-27-17(24)8-9-19-18(25)13-4-6-15(7-5-13)22-11-14(10-20-22)21-16(23)12-26-2/h4-7,10-11H,3,8-9,12H2,1-2H3,(H,19,25)(H,21,23)
• InChIKey: CIJKKLYTJSHENI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-({4-[4-(2-methoxyacetamido)-1H-pyrazol-1-yl]phenyl}formamido)propanoate
• IUPAC Traditional name: ethyl 3-({4-[4-(2-methoxyacetamido)pyrazol-1-yl]phenyl}formamido)propanoate
• Synonyms: ethyl N-(4-{4-[(methoxyacetyl)amino]-1H-pyrazol-1-yl}benzoyl)-beta-alaninate

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.09093
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.41465747
• LogD (pH = 7.4): 0.41458338
• Log P: 0.41466758
• Molar Refractivity: 100.0129 cm^3
• Polarizability: 37.689526 Å^3
• Polar Surface Area: 111.55 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: 1.11
• LOG S: -5.19
• Polar Surface Area: 111.55 Å^2
• Rotatable Bonds: 7