N-cyclopropyl-N-[(4-hydroxy-3-methoxyphenyl)methyl]-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide

• ChemBase ID: 662359
• Molecular Formular: C16H16F3N3O3
• Molecular Mass: 355.3117496
• Monoisotopic Mass: 355.11437605
• SMILES: c1(C(=O)N(C2CC2)Cc2cc(c(cc2)O)OC)cc(n[nH]1)C(F)(F)F
• Canonical SMILES: COc1cc(ccc1O)CN(C(=O)c1[nH]nc(c1)C(F)(F)F)C1CC1
• InChI: InChI=1S/C16H16F3N3O3/c1-25-13-6-9(2-5-12(13)23)8-22(10-3-4-10)15(24)11-7-14(21-20-11)16(17,18)19/h2,5-7,10,23H,3-4,8H2,1H3,(H,20,21)
• InChIKey: YUYMPNBMUNKQSJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.319577
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.4872813
• LogD (pH = 7.4): 2.4396904
• Log P: 2.4879231
• Molar Refractivity: 84.3643 cm^3
• Polarizability: 30.615316 Å^3
• Polar Surface Area: 78.45 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.9
• LOG S: -2.56
• Polar Surface Area: 78.45 Å^2
• Rotatable Bonds: 6