2-(3,5-dimethyl-1H-pyrazol-4-yl)-2-{[2-(thiophen-2-yl)-1,3-thiazol-4-yl]formamido}acetic acid

• ChemBase ID: 363202
• Molecular Formular: C15H14N4O3S2
• Molecular Mass: 362.42666
• Monoisotopic Mass: 362.05073233
• SMILES: c1(C(NC(=O)c2nc(sc2)c2sccc2)C(=O)O)c([nH]nc1C)C
• Canonical SMILES: O=C(c1csc(n1)c1cccs1)NC(c1c(C)n[nH]c1C)C(=O)O
• InChI: InChI=1S/C15H14N4O3S2/c1-7-11(8(2)19-18-7)12(15(21)22)17-13(20)9-6-24-14(16-9)10-4-3-5-23-10/h3-6,12H,1-2H3,(H,17,20)(H,18,19)(H,21,22)
• InChIKey: YNZOJERMBWRBMA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3,5-dimethyl-1H-pyrazol-4-yl)-2-{[2-(thiophen-2-yl)-1,3-thiazol-4-yl]formamido}acetic acid
• IUPAC Traditional name: (3,5-dimethyl-1H-pyrazol-4-yl)({[2-(thiophen-2-yl)-1,3-thiazol-4-yl]formamido})acetic acid
• Synonyms: (3,5-dimethyl-1H-pyrazol-4-yl)({[2-(2-thienyl)-1,3-thiazol-4-yl]carbonyl}amino)acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.7152412
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.0479041
• LogD (pH = 7.4): -1.4308774
• Log P: 1.3783014
• Molar Refractivity: 100.7321 cm^3
• Polarizability: 34.16442 Å^3
• Polar Surface Area: 107.97 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 2.7
• LOG S: -4.14
• Polar Surface Area: 107.97 Å^2
• Rotatable Bonds: 5