4-[(4-cyclopropyl-1H-1,2,3-triazol-1-yl)methyl]-1-[3-(trifluoromethyl)-1H-pyrazole-5-carbonyl]piperidine

• ChemBase ID: 834557
• Molecular Formular: C16H19F3N6O
• Molecular Mass: 368.3568696
• Monoisotopic Mass: 368.15724392
• SMILES: c1(cc(n[nH]1)C(F)(F)F)C(=O)N1CCC(Cn2nnc(c2)C2CC2)CC1
• Canonical SMILES: O=C(c1[nH]nc(c1)C(F)(F)F)N1CCC(CC1)Cn1nnc(c1)C1CC1
• InChI: InChI=1S/C16H19F3N6O/c17-16(18,19)14-7-12(20-22-14)15(26)24-5-3-10(4-6-24)8-25-9-13(21-23-25)11-1-2-11/h7,9-11H,1-6,8H2,(H,20,22)
• InChIKey: KUKZWLYCRLYHFL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(4-cyclopropyl-1H-1,2,3-triazol-1-yl)methyl]-1-[3-(trifluoromethyl)-1H-pyrazole-5-carbonyl]piperidine
• IUPAC Traditional name: 4-[(4-cyclopropyl-1,2,3-triazol-1-yl)methyl]-1-[5-(trifluoromethyl)-2H-pyrazole-3-carbonyl]piperidine
• Synonyms: 4-[(4-cyclopropyl-1H-1,2,3-triazol-1-yl)methyl]-1-{[3-(trifluoromethyl)-1H-pyrazol-5-yl]carbonyl}piperidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.339579
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.9871392
• LogD (pH = 7.4): 1.9417281
• Log P: 1.987756
• Molar Refractivity: 99.6865 cm^3
• Polarizability: 31.784912 Å^3
• Polar Surface Area: 79.7 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.05
• LOG S: -2.78
• Polar Surface Area: 79.7 Å^2
• Rotatable Bonds: 4