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

• ChemBase ID: 608223
• Molecular Formular: C19H19N3O4
• Molecular Mass: 353.37186
• Monoisotopic Mass: 353.1375561
• SMILES: c1(nn(c2c1ccc(c2)OC(C)C)C)NC(=O)c1cc2c(OCO2)cc1
• Canonical SMILES: CC(Oc1ccc2c(c1)n(C)nc2NC(=O)c1ccc2c(c1)OCO2)C
• InChI: InChI=1S/C19H19N3O4/c1-11(2)26-13-5-6-14-15(9-13)22(3)21-18(14)20-19(23)12-4-7-16-17(8-12)25-10-24-16/h4-9,11H,10H2,1-3H3,(H,20,21,23)
• InChIKey: GMQOLFFFCRMZQF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.300665
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.3452692
• LogD (pH = 7.4): 3.345266
• Log P: 3.3452713
• Molar Refractivity: 108.5336 cm^3
• Polarizability: 37.675987 Å^3
• Polar Surface Area: 74.61 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.21
• LOG S: -4.52
• Polar Surface Area: 74.61 Å^2
• Rotatable Bonds: 4