2-chloro-N-(2-{[3-(2-hydroxyphenyl)-1H-pyrazol-5-yl]formamido}ethyl)benzamide

• ChemBase ID: 487581
• Molecular Formular: C19H17ClN4O3
• Molecular Mass: 384.81628
• Monoisotopic Mass: 384.0989181
• SMILES: c1(cc(n[nH]1)c1c(O)cccc1)C(=O)NCCNC(=O)c1c(Cl)cccc1
• Canonical SMILES: O=C(c1[nH]nc(c1)c1ccccc1O)NCCNC(=O)c1ccccc1Cl
• InChI: InChI=1S/C19H17ClN4O3/c20-14-7-3-1-5-12(14)18(26)21-9-10-22-19(27)16-11-15(23-24-16)13-6-2-4-8-17(13)25/h1-8,11,25H,9-10H2,(H,21,26)(H,22,27)(H,23,24)
• InChIKey: BJLUHEYWVHOCOF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-(2-{[3-(2-hydroxyphenyl)-1H-pyrazol-5-yl]formamido}ethyl)benzamide
• IUPAC Traditional name: 2-chloro-N-(2-{[5-(2-hydroxyphenyl)-2H-pyrazol-3-yl]formamido}ethyl)benzamide
• Synonyms: N-{2-[(2-chlorobenzoyl)amino]ethyl}-3-(2-hydroxyphenyl)-1H-pyrazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.816152
• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): 2.481123
• LogD (pH = 7.4): 2.4651523
• Log P: 2.4813395
• Molar Refractivity: 103.212 cm^3
• Polarizability: 39.540764 Å^3
• Polar Surface Area: 107.11 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 4
• Log P: 0.42
• LOG S: -1.78
• Polar Surface Area: 107.11 Å^2
• Rotatable Bonds: 6