1-methyl-6-[4-(1H-pyrazol-1-yl)benzoyl]-3-[4-(trifluoromethoxy)phenyl]-1,2,5,6,7,8-hexahydro-1,6-naphthyridin-2-one

• ChemBase ID: 641818
• Molecular Formular: C26H21F3N4O3
• Molecular Mass: 494.4651496
• Monoisotopic Mass: 494.15657521
• SMILES: c12c(n(c(=O)c(c1)c1ccc(OC(F)(F)F)cc1)C)CCN(C(=O)c1ccc(n3nccc3)cc1)C2
• Canonical SMILES: O=C(N1CCc2c(C1)cc(c(=O)n2C)c1ccc(cc1)OC(F)(F)F)c1ccc(cc1)n1cccn1
• InChI: InChI=1S/C26H21F3N4O3/c1-31-23-11-14-32(24(34)18-3-7-20(8-4-18)33-13-2-12-30-33)16-19(23)15-22(25(31)35)17-5-9-21(10-6-17)36-26(27,28)29/h2-10,12-13,15H,11,14,16H2,1H3
• InChIKey: ZFEGQSYYVULYRE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-6-[4-(1H-pyrazol-1-yl)benzoyl]-3-[4-(trifluoromethoxy)phenyl]-1,2,5,6,7,8-hexahydro-1,6-naphthyridin-2-one
• IUPAC Traditional name: 1-methyl-6-[4-(pyrazol-1-yl)benzoyl]-3-[4-(trifluoromethoxy)phenyl]-7,8-dihydro-5H-1,6-naphthyridin-2-one
• Synonyms: 1-methyl-6-[4-(1H-pyrazol-1-yl)benzoyl]-3-[4-(trifluoromethoxy)phenyl]-5,6,7,8-tetrahydro-1,6-naphthyridin-2(1H)-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.9116035
• LogD (pH = 7.4): 3.9116602
• Log P: 3.911661
• Molar Refractivity: 125.5182 cm^3
• Polarizability: 47.463127 Å^3
• Polar Surface Area: 67.67 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 4.57
• LOG S: -6.88
• Polar Surface Area: 69.36 Å^2
• Rotatable Bonds: 4