3-(2-hydroxyphenyl)-N-{2-[methyl(2-phenylethyl)amino]ethyl}-1H-pyrazole-5-carboxamide

• ChemBase ID: 579488
• Molecular Formular: C21H24N4O2
• Molecular Mass: 364.44086
• Monoisotopic Mass: 364.18992603
• SMILES: c1(cc(n[nH]1)c1c(O)cccc1)C(=O)NCCN(CCc1ccccc1)C
• Canonical SMILES: CN(CCc1ccccc1)CCNC(=O)c1[nH]nc(c1)c1ccccc1O
• InChI: InChI=1S/C21H24N4O2/c1-25(13-11-16-7-3-2-4-8-16)14-12-22-21(27)19-15-18(23-24-19)17-9-5-6-10-20(17)26/h2-10,15,26H,11-14H2,1H3,(H,22,27)(H,23,24)
• InChIKey: IOTZXLXKCCGCRN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-hydroxyphenyl)-N-{2-[methyl(2-phenylethyl)amino]ethyl}-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: 5-(2-hydroxyphenyl)-N-{2-[methyl(2-phenylethyl)amino]ethyl}-2H-pyrazole-3-carboxamide
• Synonyms: 3-(2-hydroxyphenyl)-N-{2-[methyl(2-phenylethyl)amino]ethyl}-1H-pyrazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.956119
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.17220128
• LogD (pH = 7.4): 1.9108524
• Log P: 2.4837317
• Molar Refractivity: 107.7298 cm^3
• Polarizability: 41.801083 Å^3
• Polar Surface Area: 81.25 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.44
• LOG S: -2.51
• Polar Surface Area: 81.25 Å^2
• Rotatable Bonds: 8