6,6-dimethyl-N-[1-methyl-4-(propan-2-yloxy)-1H-indazol-3-yl]-5-oxothiomorpholine-3-carboxamide

• ChemBase ID: 614306
• Molecular Formular: C18H24N4O3S
• Molecular Mass: 376.47316
• Monoisotopic Mass: 376.15691165
• SMILES: c1(nn(c2c1c(OC(C)C)ccc2)C)NC(=O)C1NC(=O)C(SC1)(C)C
• Canonical SMILES: CC(Oc1cccc2c1c(NC(=O)C1CSC(C(=O)N1)(C)C)nn2C)C
• InChI: InChI=1S/C18H24N4O3S/c1-10(2)25-13-8-6-7-12-14(13)15(21-22(12)5)20-16(23)11-9-26-18(3,4)17(24)19-11/h6-8,10-11H,9H2,1-5H3,(H,19,24)(H,20,21,23)
• InChIKey: JQZUXJGMSHNLDC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6,6-dimethyl-N-[1-methyl-4-(propan-2-yloxy)-1H-indazol-3-yl]-5-oxothiomorpholine-3-carboxamide
• IUPAC Traditional name: N-(4-isopropoxy-1-methylindazol-3-yl)-6,6-dimethyl-5-oxothiomorpholine-3-carboxamide
• Synonyms: N-(4-isopropoxy-1-methyl-1H-indazol-3-yl)-6,6-dimethyl-5-oxothiomorpholine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.711904
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.1584256
• LogD (pH = 7.4): 2.158237
• Log P: 2.1584308
• Molar Refractivity: 114.5666 cm^3
• Polarizability: 40.246822 Å^3
• Polar Surface Area: 85.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.82
• LOG S: -3.5
• Polar Surface Area: 85.25 Å^2
• Rotatable Bonds: 4