N-[3-(4-chloro-3-methylphenoxy)-2-hydroxypropyl]-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide

• ChemBase ID: 841384
• Molecular Formular: C15H15ClF3N3O3
• Molecular Mass: 377.7461096
• Monoisotopic Mass: 377.0754037
• SMILES: c1(cc(n[nH]1)C(F)(F)F)C(=O)NCC(COc1cc(c(cc1)Cl)C)O
• Canonical SMILES: OC(CNC(=O)c1[nH]nc(c1)C(F)(F)F)COc1ccc(c(c1)C)Cl
• InChI: InChI=1S/C15H15ClF3N3O3/c1-8-4-10(2-3-11(8)16)25-7-9(23)6-20-14(24)12-5-13(22-21-12)15(17,18)19/h2-5,9,23H,6-7H2,1H3,(H,20,24)(H,21,22)
• InChIKey: PAXDALGVHNPNQT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(4-chloro-3-methylphenoxy)-2-hydroxypropyl]-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: N-[3-(4-chloro-3-methylphenoxy)-2-hydroxypropyl]-5-(trifluoromethyl)-2H-pyrazole-3-carboxamide
• Synonyms: N-[3-(4-chloro-3-methylphenoxy)-2-hydroxypropyl]-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.366969
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 2.6660514
• LogD (pH = 7.4): 2.6232696
• Log P: 2.666627
• Molar Refractivity: 85.5604 cm^3
• Polarizability: 31.425312 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: 2.68
• LOG S: -4.24
• Polar Surface Area: 87.24 Å^2
• Rotatable Bonds: 7