1-[(3-cyclopropyl-1H-1,2,4-triazol-5-yl)methyl]-5-(trifluoromethyl)-1,2-dihydropyridin-2-one

• ChemBase ID: 352245
• Molecular Formular: C12H11F3N4O
• Molecular Mass: 284.2371496
• Monoisotopic Mass: 284.08849565
• SMILES: c1(C(F)(F)F)cn(c(=O)cc1)Cc1nc(n[nH]1)C1CC1
• Canonical SMILES: O=c1ccc(cn1Cc1[nH]nc(n1)C1CC1)C(F)(F)F
• InChI: InChI=1S/C12H11F3N4O/c13-12(14,15)8-3-4-10(20)19(5-8)6-9-16-11(18-17-9)7-1-2-7/h3-5,7H,1-2,6H2,(H,16,17,18)
• InChIKey: MOSFDKBHLTZLDD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3-cyclopropyl-1H-1,2,4-triazol-5-yl)methyl]-5-(trifluoromethyl)-1,2-dihydropyridin-2-one
• IUPAC Traditional name: 1-[(5-cyclopropyl-2H-1,2,4-triazol-3-yl)methyl]-5-(trifluoromethyl)pyridin-2-one
• Synonyms: 1-[(3-cyclopropyl-1H-1,2,4-triazol-5-yl)methyl]-5-(trifluoromethyl)pyridin-2(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.8966846
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.851383
• LogD (pH = 7.4): 1.7371949
• Log P: 1.8534559
• Molar Refractivity: 66.9812 cm^3
• Polarizability: 23.349293 Å^3
• Polar Surface Area: 61.88 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: 0.63
• LOG S: -1.81
• Polar Surface Area: 63.57 Å^2
• Rotatable Bonds: 3