2-(3-fluorophenyl)-2-[(5-methyl-1-propyl-1H-pyrazol-4-yl)formamido]acetic acid

• ChemBase ID: 779773
• Molecular Formular: C16H18FN3O3
• Molecular Mass: 319.3308232
• Monoisotopic Mass: 319.13321967
• SMILES: c1(C(=O)NC(C(=O)O)c2cc(F)ccc2)c(n(nc1)CCC)C
• Canonical SMILES: CCCn1ncc(c1C)C(=O)NC(c1cccc(c1)F)C(=O)O
• InChI: InChI=1S/C16H18FN3O3/c1-3-7-20-10(2)13(9-18-20)15(21)19-14(16(22)23)11-5-4-6-12(17)8-11/h4-6,8-9,14H,3,7H2,1-2H3,(H,19,21)(H,22,23)
• InChIKey: IVSIRGTYITXTMC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-fluorophenyl)-2-[(5-methyl-1-propyl-1H-pyrazol-4-yl)formamido]acetic acid
• IUPAC Traditional name: (3-fluorophenyl)[(5-methyl-1-propylpyrazol-4-yl)formamido]acetic acid
• Synonyms: (3-fluorophenyl){[(5-methyl-1-propyl-1H-pyrazol-4-yl)carbonyl]amino}acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.3671913
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.016782327
• LogD (pH = 7.4): -1.3018401
• Log P: 1.9689076
• Molar Refractivity: 94.0177 cm^3
• Polarizability: 30.733868 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: 2.55
• LOG S: -3.71
• Polar Surface Area: 84.22 Å^2
• Rotatable Bonds: 6