3-(2-hydroxyphenyl)-N-{2-[(1-methyl-1H-imidazol-2-yl)sulfanyl]ethyl}-1H-pyrazole-5-carboxamide

• ChemBase ID: 568194
• Molecular Formular: C16H17N5O2S
• Molecular Mass: 343.40348
• Monoisotopic Mass: 343.11029581
• SMILES: c1(cc(n[nH]1)c1c(O)cccc1)C(=O)NCCSc1n(ccn1)C
• Canonical SMILES: O=C(c1[nH]nc(c1)c1ccccc1O)NCCSc1nccn1C
• InChI: InChI=1S/C16H17N5O2S/c1-21-8-6-18-16(21)24-9-7-17-15(23)13-10-12(19-20-13)11-4-2-3-5-14(11)22/h2-6,8,10,22H,7,9H2,1H3,(H,17,23)(H,19,20)
• InChIKey: IMXIZCMCVZCIBA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-hydroxyphenyl)-N-{2-[(1-methyl-1H-imidazol-2-yl)sulfanyl]ethyl}-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: 5-(2-hydroxyphenyl)-N-{2-[(1-methylimidazol-2-yl)sulfanyl]ethyl}-2H-pyrazole-3-carboxamide
• Synonyms: 3-(2-hydroxyphenyl)-N-{2-[(1-methyl-1H-imidazol-2-yl)thio]ethyl}-1H-pyrazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.816427
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.7831097
• LogD (pH = 7.4): 1.9418987
• Log P: 1.9609663
• Molar Refractivity: 94.719 cm^3
• Polarizability: 36.4538 Å^3
• Polar Surface Area: 95.83 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 0.47
• LOG S: -1.52
• Polar Surface Area: 95.83 Å^2
• Rotatable Bonds: 6