2-[5-(2H-1,3-benzodioxol-5-yl)-1H-indazol-1-yl]-N-(2-ethyl-2H-1,2,3-triazol-4-yl)acetamide

• ChemBase ID: 455663
• Molecular Formular: C20H18N6O3
• Molecular Mass: 390.39532
• Monoisotopic Mass: 390.14403847
• SMILES: n1(ncc2c1ccc(c2)c1cc2c(OCO2)cc1)CC(=O)Nc1nn(nc1)CC
• Canonical SMILES: CCn1ncc(n1)NC(=O)Cn1ncc2c1ccc(c2)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C20H18N6O3/c1-2-26-22-10-19(24-26)23-20(27)11-25-16-5-3-13(7-15(16)9-21-25)14-4-6-17-18(8-14)29-12-28-17/h3-10H,2,11-12H2,1H3,(H,23,24,27)
• InChIKey: VTJNPKIDGVNXQP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[5-(2H-1,3-benzodioxol-5-yl)-1H-indazol-1-yl]-N-(2-ethyl-2H-1,2,3-triazol-4-yl)acetamide
• IUPAC Traditional name: 2-[5-(2H-1,3-benzodioxol-5-yl)indazol-1-yl]-N-(2-ethyl-1,2,3-triazol-4-yl)acetamide
• Synonyms: 2-[5-(1,3-benzodioxol-5-yl)-1H-indazol-1-yl]-N-(2-ethyl-2H-1,2,3-triazol-4-yl)acetamide

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 96.09 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 10.8264885
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.3061404
• LogD (pH = 7.4): 2.3059986
• Log P: 2.3061533
• Molar Refractivity: 129.4482 cm^3
• Polarizability: 42.03952 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 96.09 Å^2
• Rotatable Bonds: 5
• H Acceptors: 6
• H Donor: 1
• Log P: 2.81
• LOG S: -4.45