3-{[1-ethyl-3-(propan-2-yl)-1H-pyrazol-5-yl]formamido}-3-(4-fluorophenyl)propanoic acid

• ChemBase ID: 608571
• Molecular Formular: C18H22FN3O3
• Molecular Mass: 347.3839832
• Monoisotopic Mass: 347.1645198
• SMILES: c1(n(nc(c1)C(C)C)CC)C(=O)NC(CC(=O)O)c1ccc(cc1)F
• Canonical SMILES: CCn1nc(cc1C(=O)NC(c1ccc(cc1)F)CC(=O)O)C(C)C
• InChI: InChI=1S/C18H22FN3O3/c1-4-22-16(9-14(21-22)11(2)3)18(25)20-15(10-17(23)24)12-5-7-13(19)8-6-12/h5-9,11,15H,4,10H2,1-3H3,(H,20,25)(H,23,24)
• InChIKey: BCODGQFSXLYGTJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[1-ethyl-3-(propan-2-yl)-1H-pyrazol-5-yl]formamido}-3-(4-fluorophenyl)propanoic acid
• IUPAC Traditional name: 3-[(2-ethyl-5-isopropylpyrazol-3-yl)formamido]-3-(4-fluorophenyl)propanoic acid
• Synonyms: 3-{[(1-ethyl-3-isopropyl-1H-pyrazol-5-yl)carbonyl]amino}-3-(4-fluorophenyl)propanoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.9122825
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.1709752
• LogD (pH = 7.4): -0.4403753
• Log P: 2.7690618
• Molar Refractivity: 102.6387 cm^3
• Polarizability: 34.38778 Å^3
• Polar Surface Area: 84.22 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.44
• LOG S: -3.82
• Polar Surface Area: 84.22 Å^2
• Rotatable Bonds: 7