1-({3-[2-(trifluoromethyl)pyrrolidine-1-carbonyl]phenyl}methyl)-1H-pyrazole

• ChemBase ID: 502679
• Molecular Formular: C16H16F3N3O
• Molecular Mass: 323.3129496
• Monoisotopic Mass: 323.12454681
• SMILES: N1(C(=O)c2cc(Cn3nccc3)ccc2)C(C(F)(F)F)CCC1
• Canonical SMILES: O=C(N1CCCC1C(F)(F)F)c1cccc(c1)Cn1cccn1
• InChI: InChI=1S/C16H16F3N3O/c17-16(18,19)14-6-2-9-22(14)15(23)13-5-1-4-12(10-13)11-21-8-3-7-20-21/h1,3-5,7-8,10,14H,2,6,9,11H2
• InChIKey: SAHJCNSBFXQPCI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-({3-[2-(trifluoromethyl)pyrrolidine-1-carbonyl]phenyl}methyl)-1H-pyrazole
• IUPAC Traditional name: 1-({3-[2-(trifluoromethyl)pyrrolidine-1-carbonyl]phenyl}methyl)pyrazole
• Synonyms: 1-(3-{[2-(trifluoromethyl)-1-pyrrolidinyl]carbonyl}benzyl)-1H-pyrazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.8441088
• LogD (pH = 7.4): 2.8442307
• Log P: 2.844232
• Molar Refractivity: 91.1071 cm^3
• Polarizability: 29.102417 Å^3
• Polar Surface Area: 38.13 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 0.93
• LOG S: -2.35
• Polar Surface Area: 38.13 Å^2
• Rotatable Bonds: 4