2-(3,5-dimethyl-1H-pyrazol-4-yl)-2-[3-(4-ethoxyphenyl)propanamido]acetic acid

• ChemBase ID: 653663
• Molecular Formular: C18H23N3O4
• Molecular Mass: 345.39292
• Monoisotopic Mass: 345.16885623
• SMILES: c1(C(C(=O)O)NC(=O)CCc2ccc(cc2)OCC)c([nH]nc1C)C
• Canonical SMILES: CCOc1ccc(cc1)CCC(=O)NC(c1c(C)n[nH]c1C)C(=O)O
• InChI: InChI=1S/C18H23N3O4/c1-4-25-14-8-5-13(6-9-14)7-10-15(22)19-17(18(23)24)16-11(2)20-21-12(16)3/h5-6,8-9,17H,4,7,10H2,1-3H3,(H,19,22)(H,20,21)(H,23,24)
• InChIKey: HZPIRGZBYBMNKP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3,5-dimethyl-1H-pyrazol-4-yl)-2-[3-(4-ethoxyphenyl)propanamido]acetic acid
• IUPAC Traditional name: (3,5-dimethyl-1H-pyrazol-4-yl)[3-(4-ethoxyphenyl)propanamido]acetic acid
• Synonyms: (3,5-dimethyl-1H-pyrazol-4-yl){[3-(4-ethoxyphenyl)propanoyl]amino}acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.734625
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.24062738
• LogD (pH = 7.4): -1.6439866
• Log P: 1.163361
• Molar Refractivity: 93.7684 cm^3
• Polarizability: 35.573578 Å^3
• Polar Surface Area: 104.31 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 1.81
• LOG S: -3.27
• Polar Surface Area: 104.31 Å^2
• Rotatable Bonds: 8