2-(2-{[3-(4-hydroxyphenyl)-1H-pyrazol-5-yl]formamido}ethyl)-4-methyl-1,3-thiazole-5-carboxylic acid

• ChemBase ID: 783857
• Molecular Formular: C17H16N4O4S
• Molecular Mass: 372.39834
• Monoisotopic Mass: 372.08922601
• SMILES: c1(c(nc(s1)CCNC(=O)c1cc(n[nH]1)c1ccc(cc1)O)C)C(=O)O
• Canonical SMILES: Oc1ccc(cc1)c1n[nH]c(c1)C(=O)NCCc1nc(c(s1)C(=O)O)C
• InChI: InChI=1S/C17H16N4O4S/c1-9-15(17(24)25)26-14(19-9)6-7-18-16(23)13-8-12(20-21-13)10-2-4-11(22)5-3-10/h2-5,8,22H,6-7H2,1H3,(H,18,23)(H,20,21)(H,24,25)
• InChIKey: UFZBSBLIBLRFSV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-{[3-(4-hydroxyphenyl)-1H-pyrazol-5-yl]formamido}ethyl)-4-methyl-1,3-thiazole-5-carboxylic acid
• IUPAC Traditional name: 2-(2-{[5-(4-hydroxyphenyl)-2H-pyrazol-3-yl]formamido}ethyl)-4-methyl-1,3-thiazole-5-carboxylic acid
• Synonyms: 2-[2-({[3-(4-hydroxyphenyl)-1H-pyrazol-5-yl]carbonyl}amino)ethyl]-4-methyl-1,3-thiazole-5-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.0507379
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): -0.8094519
• LogD (pH = 7.4): -1.8610386
• Log P: 1.5028307
• Molar Refractivity: 95.8223 cm^3
• Polarizability: 36.754143 Å^3
• Polar Surface Area: 128.2 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 4
• Log P: 0.89
• LOG S: -2.1
• Polar Surface Area: 128.2 Å^2
• Rotatable Bonds: 6