1-{[3-cyclopropyl-1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-5-yl]methyl}-4-methyl-1,2-dihydroquinolin-2-one

• ChemBase ID: 859296
• Molecular Formular: C18H17F3N4O
• Molecular Mass: 362.3489896
• Monoisotopic Mass: 362.13544584
• SMILES: c1(nc(nn1CC(F)(F)F)C1CC1)Cn1c(=O)cc(c2c1cccc2)C
• Canonical SMILES: Cc1cc(=O)n(c2c1cccc2)Cc1nc(nn1CC(F)(F)F)C1CC1
• InChI: InChI=1S/C18H17F3N4O/c1-11-8-16(26)24(14-5-3-2-4-13(11)14)9-15-22-17(12-6-7-12)23-25(15)10-18(19,20)21/h2-5,8,12H,6-7,9-10H2,1H3
• InChIKey: LEQCPHPNOPQKNI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[3-cyclopropyl-1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-5-yl]methyl}-4-methyl-1,2-dihydroquinolin-2-one
• IUPAC Traditional name: 1-{[5-cyclopropyl-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]methyl}-4-methylquinolin-2-one
• Synonyms: 1-{[3-cyclopropyl-1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-5-yl]methyl}-4-methylquinolin-2(1H)-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.725649
• LogD (pH = 7.4): 3.7258599
• Log P: 3.7258625
• Molar Refractivity: 102.1679 cm^3
• Polarizability: 32.966312 Å^3
• Polar Surface Area: 51.02 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: 2.98
• LOG S: -4.39
• Polar Surface Area: 52.71 Å^2
• Rotatable Bonds: 5