2-(2-oxo-1,2-dihydropyrimidin-1-yl)-N-[6-(propan-2-yloxy)-1-(2,2,2-trifluoroethyl)-1H-indazol-3-yl]acetamide

• ChemBase ID: 856421
• Molecular Formular: C18H18F3N5O3
• Molecular Mass: 409.3624296
• Monoisotopic Mass: 409.13617412
• SMILES: n1(nc(c2c1cc(OC(C)C)cc2)NC(=O)Cn1c(=O)nccc1)CC(F)(F)F
• Canonical SMILES: O=C(Cn1cccnc1=O)Nc1nn(c2c1ccc(c2)OC(C)C)CC(F)(F)F
• InChI: InChI=1S/C18H18F3N5O3/c1-11(2)29-12-4-5-13-14(8-12)26(10-18(19,20)21)24-16(13)23-15(27)9-25-7-3-6-22-17(25)28/h3-8,11H,9-10H2,1-2H3,(H,23,24,27)
• InChIKey: OKHGSHVNZJEZRB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-oxo-1,2-dihydropyrimidin-1-yl)-N-[6-(propan-2-yloxy)-1-(2,2,2-trifluoroethyl)-1H-indazol-3-yl]acetamide
• IUPAC Traditional name: N-[6-isopropoxy-1-(2,2,2-trifluoroethyl)indazol-3-yl]-2-(2-oxopyrimidin-1-yl)acetamide
• Synonyms: N-[6-isopropoxy-1-(2,2,2-trifluoroethyl)-1H-indazol-3-yl]-2-(2-oxopyrimidin-1(2H)-yl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.132116
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.1015556
• LogD (pH = 7.4): 2.1014812
• Log P: 2.1015582
• Molar Refractivity: 110.9627 cm^3
• Polarizability: 37.00047 Å^3
• Polar Surface Area: 88.82 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.44
• LOG S: -4.27
• Polar Surface Area: 91.04 Å^2
• Rotatable Bonds: 7