N-[4-(morpholin-4-yl)-1-(2,2,2-trifluoroethyl)-1H-indazol-3-yl]-1,3-thiazole-4-carboxamide

• ChemBase ID: 484050
• Molecular Formular: C17H16F3N5O2S
• Molecular Mass: 411.4014496
• Monoisotopic Mass: 411.09768044
• SMILES: c1(c2c(n(n1)CC(F)(F)F)cccc2N1CCOCC1)NC(=O)c1ncsc1
• Canonical SMILES: O=C(c1cscn1)Nc1nn(c2c1c(ccc2)N1CCOCC1)CC(F)(F)F
• InChI: InChI=1S/C17H16F3N5O2S/c18-17(19,20)9-25-13-3-1-2-12(24-4-6-27-7-5-24)14(13)15(23-25)22-16(26)11-8-28-10-21-11/h1-3,8,10H,4-7,9H2,(H,22,23,26)
• InChIKey: BDGLBTKCQZFLLX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[4-(morpholin-4-yl)-1-(2,2,2-trifluoroethyl)-1H-indazol-3-yl]-1,3-thiazole-4-carboxamide
• IUPAC Traditional name: N-[4-(morpholin-4-yl)-1-(2,2,2-trifluoroethyl)indazol-3-yl]-1,3-thiazole-4-carboxamide
• Synonyms: N-[4-morpholin-4-yl-1-(2,2,2-trifluoroethyl)-1H-indazol-3-yl]-1,3-thiazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.477768
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.9955955
• LogD (pH = 7.4): 2.9952638
• Log P: 2.9956088
• Molar Refractivity: 110.9257 cm^3
• Polarizability: 36.49893 Å^3
• Polar Surface Area: 72.28 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.29
• LOG S: -4.16
• Polar Surface Area: 72.28 Å^2
• Rotatable Bonds: 5