ethyl 2-[(3-{[1-(3-methyl-1H-pyrazol-5-yl)propan-2-yl]carbamoyl}phenyl)amino]acetate

• ChemBase ID: 700920
• Molecular Formular: C18H24N4O3
• Molecular Mass: 344.40816
• Monoisotopic Mass: 344.18484065
• SMILES: n1[nH]c(cc1C)CC(NC(=O)c1cc(NCC(=O)OCC)ccc1)C
• Canonical SMILES: CCOC(=O)CNc1cccc(c1)C(=O)NC(Cc1[nH]nc(c1)C)C
• InChI: InChI=1S/C18H24N4O3/c1-4-25-17(23)11-19-15-7-5-6-14(10-15)18(24)20-12(2)8-16-9-13(3)21-22-16/h5-7,9-10,12,19H,4,8,11H2,1-3H3,(H,20,24)(H,21,22)
• InChIKey: OUXDMAKYBGZCDO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-[(3-{[1-(3-methyl-1H-pyrazol-5-yl)propan-2-yl]carbamoyl}phenyl)amino]acetate
• IUPAC Traditional name: ethyl 2-[(3-{[1-(5-methyl-2H-pyrazol-3-yl)propan-2-yl]carbamoyl}phenyl)amino]acetate
• Synonyms: ethyl {[3-({[1-methyl-2-(3-methyl-1H-pyrazol-5-yl)ethyl]amino}carbonyl)phenyl]amino}acetate

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.725063
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.0562402
• LogD (pH = 7.4): 1.0575718
• Log P: 1.0575888
• Molar Refractivity: 97.8824 cm^3
• Polarizability: 36.14038 Å^3
• Polar Surface Area: 96.11 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.53
• LOG S: -3.02
• Polar Surface Area: 96.11 Å^2
• Rotatable Bonds: 9