N-[2-(dimethylamino)ethyl]-3-(2-hydroxyphenyl)-N-[(4-methylphenyl)methyl]-1H-pyrazole-5-carboxamide

• ChemBase ID: 619974
• Molecular Formular: C22H26N4O2
• Molecular Mass: 378.46744
• Monoisotopic Mass: 378.20557609
• SMILES: c1(cc(n[nH]1)c1c(O)cccc1)C(=O)N(Cc1ccc(cc1)C)CCN(C)C
• Canonical SMILES: CN(CCN(C(=O)c1[nH]nc(c1)c1ccccc1O)Cc1ccc(cc1)C)C
• InChI: InChI=1S/C22H26N4O2/c1-16-8-10-17(11-9-16)15-26(13-12-25(2)3)22(28)20-14-19(23-24-20)18-6-4-5-7-21(18)27/h4-11,14,27H,12-13,15H2,1-3H3,(H,23,24)
• InChIKey: BJEPBDPDFAXGFQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(dimethylamino)ethyl]-3-(2-hydroxyphenyl)-N-[(4-methylphenyl)methyl]-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: N-[2-(dimethylamino)ethyl]-5-(2-hydroxyphenyl)-N-[(4-methylphenyl)methyl]-2H-pyrazole-3-carboxamide
• Synonyms: N-[2-(dimethylamino)ethyl]-3-(2-hydroxyphenyl)-N-(4-methylbenzyl)-1H-pyrazole-5-carboxamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• LOG S: -2.91
• Polar Surface Area: 72.46 Å^2
• Rotatable Bonds: 7
• H Acceptors: 4
• H Donor: 2
• Log P: 1.79

JChem

• Molar Refractivity: 112.9127 cm^3
• Polarizability: 43.64277 Å^3
• Polar Surface Area: 72.46 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 8.940975
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.63170385
• LogD (pH = 7.4): 2.3718674
• Log P: 2.924028