N-{[3-(butan-2-yloxy)phenyl]methyl}-3-(2-hydroxyphenyl)-1H-pyrazole-5-carboxamide

• ChemBase ID: 463664
• Molecular Formular: C21H23N3O3
• Molecular Mass: 365.42562
• Monoisotopic Mass: 365.17394161
• SMILES: c1(cc(n[nH]1)c1c(O)cccc1)C(=O)NCc1cc(OC(CC)C)ccc1
• Canonical SMILES: CCC(Oc1cccc(c1)CNC(=O)c1[nH]nc(c1)c1ccccc1O)C
• InChI: InChI=1S/C21H23N3O3/c1-3-14(2)27-16-8-6-7-15(11-16)13-22-21(26)19-12-18(23-24-19)17-9-4-5-10-20(17)25/h4-12,14,25H,3,13H2,1-2H3,(H,22,26)(H,23,24)
• InChIKey: VXYGQXUUAICLDA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[3-(butan-2-yloxy)phenyl]methyl}-3-(2-hydroxyphenyl)-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: 5-(2-hydroxyphenyl)-N-{[3-(sec-butoxy)phenyl]methyl}-2H-pyrazole-3-carboxamide
• Synonyms: N-(3-sec-butoxybenzyl)-3-(2-hydroxyphenyl)-1H-pyrazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.814483
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 3.8637476
• LogD (pH = 7.4): 3.8477168
• Log P: 3.8639648
• Molar Refractivity: 105.1103 cm^3
• Polarizability: 41.010784 Å^3
• Polar Surface Area: 87.24 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 2.71
• LOG S: -3.6
• Polar Surface Area: 87.24 Å^2
• Rotatable Bonds: 7