3-(4-fluorophenyl)-N-(3-hydroxypropyl)-N-[(2-methoxyphenyl)methyl]-1H-pyrazole-5-carboxamide

• ChemBase ID: 372368
• Molecular Formular: C21H22FN3O3
• Molecular Mass: 383.4160832
• Monoisotopic Mass: 383.1645198
• SMILES: c1(cc(n[nH]1)c1ccc(cc1)F)C(=O)N(Cc1c(OC)cccc1)CCCO
• Canonical SMILES: OCCCN(C(=O)c1[nH]nc(c1)c1ccc(cc1)F)Cc1ccccc1OC
• InChI: InChI=1S/C21H22FN3O3/c1-28-20-6-3-2-5-16(20)14-25(11-4-12-26)21(27)19-13-18(23-24-19)15-7-9-17(22)10-8-15/h2-3,5-10,13,26H,4,11-12,14H2,1H3,(H,23,24)
• InChIKey: NDBXEHGLOOSKPE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-fluorophenyl)-N-(3-hydroxypropyl)-N-[(2-methoxyphenyl)methyl]-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: 5-(4-fluorophenyl)-N-(3-hydroxypropyl)-N-[(2-methoxyphenyl)methyl]-2H-pyrazole-3-carboxamide
• Synonyms: 3-(4-fluorophenyl)-N-(3-hydroxypropyl)-N-(2-methoxybenzyl)-1H-pyrazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.39861
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.6077871
• LogD (pH = 7.4): 2.6036317
• Log P: 2.6078606
• Molar Refractivity: 105.7088 cm^3
• Polarizability: 40.67203 Å^3
• Polar Surface Area: 78.45 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: 1.46
• LOG S: -3.24
• Polar Surface Area: 78.45 Å^2
• Rotatable Bonds: 8