N-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]-N-methyl-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide

• ChemBase ID: 478875
• Molecular Formular: C20H23F3N4O
• Molecular Mass: 392.4180296
• Monoisotopic Mass: 392.18239604
• SMILES: c1(C(=O)N(C2CN(C3Cc4c(C3)cccc4)CCC2)C)cc(n[nH]1)C(F)(F)F
• Canonical SMILES: CN(C(=O)c1[nH]nc(c1)C(F)(F)F)C1CCCN(C1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C20H23F3N4O/c1-26(19(28)17-11-18(25-24-17)20(21,22)23)15-7-4-8-27(12-15)16-9-13-5-2-3-6-14(13)10-16/h2-3,5-6,11,15-16H,4,7-10,12H2,1H3,(H,24,25)
• InChIKey: CFJRMSKIGYGPNO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]-N-methyl-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: N-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]-N-methyl-5-(trifluoromethyl)-2H-pyrazole-3-carboxamide
• Synonyms: N-[1-(2,3-dihydro-1H-inden-2-yl)-3-piperidinyl]-N-methyl-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.0216
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.37062517
• LogD (pH = 7.4): 2.0228066
• Log P: 2.4074664
• Molar Refractivity: 101.6741 cm^3
• Polarizability: 37.13049 Å^3
• Polar Surface Area: 52.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.35
• LOG S: -5.16
• Polar Surface Area: 52.23 Å^2
• Rotatable Bonds: 3