1-(2-{1-[1-methyl-3-(trifluoromethyl)-1H-pyrazole-5-carbonyl]piperidin-4-yl}ethyl)pyrrolidin-2-one

• ChemBase ID: 458072
• Molecular Formular: C17H23F3N4O2
• Molecular Mass: 372.3853296
• Monoisotopic Mass: 372.17731066
• SMILES: c1(cc(nn1C)C(F)(F)F)C(=O)N1CCC(CCN2C(=O)CCC2)CC1
• Canonical SMILES: O=C1CCCN1CCC1CCN(CC1)C(=O)c1cc(nn1C)C(F)(F)F
• InChI: InChI=1S/C17H23F3N4O2/c1-22-13(11-14(21-22)17(18,19)20)16(26)24-9-5-12(6-10-24)4-8-23-7-2-3-15(23)25/h11-12H,2-10H2,1H3
• InChIKey: VCSCFDFPTJBGNF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-{1-[1-methyl-3-(trifluoromethyl)-1H-pyrazole-5-carbonyl]piperidin-4-yl}ethyl)pyrrolidin-2-one
• IUPAC Traditional name: 1-(2-{1-[2-methyl-5-(trifluoromethyl)pyrazole-3-carbonyl]piperidin-4-yl}ethyl)pyrrolidin-2-one
• Synonyms: 1-[2-(1-{[1-methyl-3-(trifluoromethyl)-1H-pyrazol-5-yl]carbonyl}-4-piperidinyl)ethyl]-2-pyrrolidinone

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.1907171
• LogD (pH = 7.4): 1.1907173
• Log P: 1.1907173
• Molar Refractivity: 101.426 cm^3
• Polarizability: 33.014694 Å^3
• Polar Surface Area: 58.44 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: -0.02
• LOG S: -3.21
• Polar Surface Area: 58.44 Å^2
• Rotatable Bonds: 5