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

• ChemBase ID: 850479
• Molecular Formular: C17H17F3N4O2S
• Molecular Mass: 398.4026896
• Monoisotopic Mass: 398.10243146
• SMILES: c1(nn(c2c1c(OC(C)C)ccc2)CC(F)(F)F)NC(=O)c1nc(sc1)C
• Canonical SMILES: CC(Oc1cccc2c1c(NC(=O)c1csc(n1)C)nn2CC(F)(F)F)C
• InChI: InChI=1S/C17H17F3N4O2S/c1-9(2)26-13-6-4-5-12-14(13)15(23-24(12)8-17(18,19)20)22-16(25)11-7-27-10(3)21-11/h4-7,9H,8H2,1-3H3,(H,22,23,25)
• InChIKey: NWNFBCYXSSRIBJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.273797
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.8448303
• LogD (pH = 7.4): 3.8442903
• Log P: 3.844842
• Molar Refractivity: 107.4939 cm^3
• Polarizability: 35.94388 Å^3
• Polar Surface Area: 69.04 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.67
• LOG S: -5.24
• Polar Surface Area: 69.04 Å^2
• Rotatable Bonds: 6