N-[(1-methylpyrrolidin-3-yl)methyl]-5-[3-(trifluoromethyl)phenoxymethyl]-1H-pyrazole-3-carboxamide

• ChemBase ID: 671150
• Molecular Formular: C18H21F3N4O2
• Molecular Mass: 382.3801496
• Monoisotopic Mass: 382.16166059
• SMILES: c1(n[nH]c(c1)COc1cc(C(F)(F)F)ccc1)C(=O)NCC1CN(CC1)C
• Canonical SMILES: CN1CCC(C1)CNC(=O)c1n[nH]c(c1)COc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C18H21F3N4O2/c1-25-6-5-12(10-25)9-22-17(26)16-8-14(23-24-16)11-27-15-4-2-3-13(7-15)18(19,20)21/h2-4,7-8,12H,5-6,9-11H2,1H3,(H,22,26)(H,23,24)
• InChIKey: WDUBXODHBIMANW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1-methylpyrrolidin-3-yl)methyl]-5-[3-(trifluoromethyl)phenoxymethyl]-1H-pyrazole-3-carboxamide
• IUPAC Traditional name: N-[(1-methylpyrrolidin-3-yl)methyl]-5-[3-(trifluoromethyl)phenoxymethyl]-1H-pyrazole-3-carboxamide
• Synonyms: N-[(1-methylpyrrolidin-3-yl)methyl]-5-{[3-(trifluoromethyl)phenoxy]methyl}-1H-pyrazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.143145
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.98964965
• LogD (pH = 7.4): 0.6245243
• Log P: 1.7575774
• Molar Refractivity: 95.8448 cm^3
• Polarizability: 35.07204 Å^3
• Polar Surface Area: 70.25 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.49
• LOG S: -3.26
• Polar Surface Area: 70.25 Å^2
• Rotatable Bonds: 7