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

• ChemBase ID: 763344
• Molecular Formular: C18H19N5O4
• Molecular Mass: 369.37456
• Monoisotopic Mass: 369.14370411
• SMILES: c1(C(C(=O)O)NC(=O)CCc2nc(no2)c2ccccc2)c([nH]nc1C)C
• Canonical SMILES: O=C(NC(c1c(C)n[nH]c1C)C(=O)O)CCc1onc(n1)c1ccccc1
• InChI: InChI=1S/C18H19N5O4/c1-10-15(11(2)22-21-10)16(18(25)26)19-13(24)8-9-14-20-17(23-27-14)12-6-4-3-5-7-12/h3-7,16H,8-9H2,1-2H3,(H,19,24)(H,21,22)(H,25,26)
• InChIKey: YADLKJIJNMYYIO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.1257758
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 0.006710314
• LogD (pH = 7.4): -1.5940936
• Log P: 1.2153668
• Molar Refractivity: 108.0092 cm^3
• Polarizability: 36.638474 Å^3
• Polar Surface Area: 134.0 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 3
• Log P: 1.98
• LOG S: -3.58
• Polar Surface Area: 134.0 Å^2
• Rotatable Bonds: 7