2-(2-chlorophenyl)-2-{[3-(5-methylthiophen-2-yl)-1H-pyrazol-5-yl]formamido}acetic acid

• ChemBase ID: 839643
• Molecular Formular: C17H14ClN3O3S
• Molecular Mass: 375.82936
• Monoisotopic Mass: 375.04444
• SMILES: c1(cc(n[nH]1)c1sc(cc1)C)C(=O)NC(c1c(Cl)cccc1)C(=O)O
• Canonical SMILES: Cc1ccc(s1)c1n[nH]c(c1)C(=O)NC(c1ccccc1Cl)C(=O)O
• InChI: InChI=1S/C17H14ClN3O3S/c1-9-6-7-14(25-9)12-8-13(21-20-12)16(22)19-15(17(23)24)10-4-2-3-5-11(10)18/h2-8,15H,1H3,(H,19,22)(H,20,21)(H,23,24)
• InChIKey: NXLADQNYUJDPRX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-chlorophenyl)-2-{[3-(5-methylthiophen-2-yl)-1H-pyrazol-5-yl]formamido}acetic acid
• IUPAC Traditional name: (2-chlorophenyl)({[5-(5-methylthiophen-2-yl)-2H-pyrazol-3-yl]formamido})acetic acid
• Synonyms: (2-chlorophenyl)({[3-(5-methyl-2-thienyl)-1H-pyrazol-5-yl]carbonyl}amino)acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.9512734
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 2.189603
• LogD (pH = 7.4): 0.549028
• Log P: 3.7462893
• Molar Refractivity: 95.5557 cm^3
• Polarizability: 37.060307 Å^3
• Polar Surface Area: 95.08 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 2.97
• LOG S: -4.48
• Polar Surface Area: 95.08 Å^2
• Rotatable Bonds: 5