3-{1-[3-(ethylcarbamoyl)phenyl]-3,5-dimethyl-1H-pyrazol-4-yl}propanoic acid

• ChemBase ID: 754691
• Molecular Formular: C17H21N3O3
• Molecular Mass: 315.36694
• Monoisotopic Mass: 315.15829155
• SMILES: n1(nc(c(c1C)CCC(=O)O)C)c1cc(C(=O)NCC)ccc1
• Canonical SMILES: CCNC(=O)c1cccc(c1)n1nc(c(c1C)CCC(=O)O)C
• InChI: InChI=1S/C17H21N3O3/c1-4-18-17(23)13-6-5-7-14(10-13)20-12(3)15(11(2)19-20)8-9-16(21)22/h5-7,10H,4,8-9H2,1-3H3,(H,18,23)(H,21,22)
• InChIKey: NLKCIKZOHXJYPP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{1-[3-(ethylcarbamoyl)phenyl]-3,5-dimethyl-1H-pyrazol-4-yl}propanoic acid
• IUPAC Traditional name: 3-{1-[3-(ethylcarbamoyl)phenyl]-3,5-dimethylpyrazol-4-yl}propanoic acid
• Synonyms: 3-(1-{3-[(ethylamino)carbonyl]phenyl}-3,5-dimethyl-1H-pyrazol-4-yl)propanoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.1678085
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.5060143
• LogD (pH = 7.4): -1.1832975
• Log P: 1.6187962
• Molar Refractivity: 88.7932 cm^3
• Polarizability: 33.486828 Å^3
• Polar Surface Area: 84.22 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.83
• LOG S: -3.06
• Polar Surface Area: 84.22 Å^2
• Rotatable Bonds: 6