1,3-dimethyl-N-({5-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1-benzofuran-2-yl}methyl)-1H-pyrazole-5-carboxamide

• ChemBase ID: 750375
• Molecular Formular: C22H20F3N3O3
• Molecular Mass: 431.4077096
• Monoisotopic Mass: 431.14567618
• SMILES: c1(n(nc(c1)C)C)C(=O)NCC1Oc2c(cc(c3cc(OC(F)(F)F)ccc3)cc2)C1
• Canonical SMILES: Cc1nn(c(c1)C(=O)NCC1Cc2c(O1)ccc(c2)c1cccc(c1)OC(F)(F)F)C
• InChI: InChI=1S/C22H20F3N3O3/c1-13-8-19(28(2)27-13)21(29)26-12-18-11-16-9-15(6-7-20(16)30-18)14-4-3-5-17(10-14)31-22(23,24)25/h3-10,18H,11-12H2,1-2H3,(H,26,29)
• InChIKey: QNFXHUSKEJKAOL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-dimethyl-N-({5-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1-benzofuran-2-yl}methyl)-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: 2,5-dimethyl-N-({5-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1-benzofuran-2-yl}methyl)pyrazole-3-carboxamide
• Synonyms: 1,3-dimethyl-N-({5-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1-benzofuran-2-yl}methyl)-1H-pyrazole-5-carboxamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Donor: 1
• Log P: 4.8
• LOG S: -7.68
• Polar Surface Area: 65.38 Å^2
• Rotatable Bonds: 5
• H Acceptors: 5

JChem

• LogD (pH = 5.5): 4.348711
• LogD (pH = 7.4): 4.348834
• Log P: 4.3488355
• Molar Refractivity: 115.144 cm^3
• Polarizability: 41.225674 Å^3
• Polar Surface Area: 65.38 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 14.423262
• H Acceptors: 4
• H Donor: 1