2-{N-methyl-1-[3-(1H-pyrazol-1-yl)phenyl]formamido}-2-(thiophen-2-yl)acetic acid

• ChemBase ID: 328972
• Molecular Formular: C17H15N3O3S
• Molecular Mass: 341.3843
• Monoisotopic Mass: 341.08341236
• SMILES: N(C(c1sccc1)C(=O)O)(C(=O)c1cc(n2nccc2)ccc1)C
• Canonical SMILES: O=C(N(C(c1cccs1)C(=O)O)C)c1cccc(c1)n1cccn1
• InChI: InChI=1S/C17H15N3O3S/c1-19(15(17(22)23)14-7-3-10-24-14)16(21)12-5-2-6-13(11-12)20-9-4-8-18-20/h2-11,15H,1H3,(H,22,23)
• InChIKey: GJDPDDGOZUEFID-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{N-methyl-1-[3-(1H-pyrazol-1-yl)phenyl]formamido}-2-(thiophen-2-yl)acetic acid
• IUPAC Traditional name: {N-methyl-1-[3-(pyrazol-1-yl)phenyl]formamido}(thiophen-2-yl)acetic acid
• Synonyms: {methyl[3-(1H-pyrazol-1-yl)benzoyl]amino}(2-thienyl)acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.8184772
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.99519575
• LogD (pH = 7.4): -0.5717316
• Log P: 2.6843507
• Molar Refractivity: 90.6239 cm^3
• Polarizability: 34.548233 Å^3
• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.64
• LOG S: -3.09
• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 5