N-[2-(2-phenoxyethoxy)phenyl]-3-(propan-2-yl)-1H-pyrazole-4-carboxamide

• ChemBase ID: 408999
• Molecular Formular: C21H23N3O3
• Molecular Mass: 365.42562
• Monoisotopic Mass: 365.17394161
• SMILES: c1(C(=O)Nc2c(OCCOc3ccccc3)cccc2)c(n[nH]c1)C(C)C
• Canonical SMILES: O=C(c1c[nH]nc1C(C)C)Nc1ccccc1OCCOc1ccccc1
• InChI: InChI=1S/C21H23N3O3/c1-15(2)20-17(14-22-24-20)21(25)23-18-10-6-7-11-19(18)27-13-12-26-16-8-4-3-5-9-16/h3-11,14-15H,12-13H2,1-2H3,(H,22,24)(H,23,25)
• InChIKey: PMTGTBBPXMDDLO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(2-phenoxyethoxy)phenyl]-3-(propan-2-yl)-1H-pyrazole-4-carboxamide
• IUPAC Traditional name: 3-isopropyl-N-[2-(2-phenoxyethoxy)phenyl]-1H-pyrazole-4-carboxamide
• Synonyms: 3-isopropyl-N-[2-(2-phenoxyethoxy)phenyl]-1H-pyrazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.4667635
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 4.230423
• LogD (pH = 7.4): 4.2269034
• Log P: 4.230585
• Molar Refractivity: 106.0872 cm^3
• Polarizability: 39.827602 Å^3
• Polar Surface Area: 76.24 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.33
• LOG S: -4.7
• Polar Surface Area: 76.24 Å^2
• Rotatable Bonds: 8