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

• ChemBase ID: 321754
• Molecular Formular: C19H18N6O2
• Molecular Mass: 362.38522
• Monoisotopic Mass: 362.14912385
• SMILES: n1(ncc2c1ccc(c2)c1cc(O)ccc1)CC(=O)Nc1nn(nc1)CC
• Canonical SMILES: CCn1ncc(n1)NC(=O)Cn1ncc2c1ccc(c2)c1cccc(c1)O
• InChI: InChI=1S/C19H18N6O2/c1-2-25-21-11-18(23-25)22-19(27)12-24-17-7-6-14(8-15(17)10-20-24)13-4-3-5-16(26)9-13/h3-11,26H,2,12H2,1H3,(H,22,23,27)
• InChIKey: UPHONRQIQQNQJE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.784141
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.379321
• LogD (pH = 7.4): 2.3775818
• Log P: 2.3793545
• Molar Refractivity: 125.6622 cm^3
• Polarizability: 40.186943 Å^3
• Polar Surface Area: 97.86 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.58
• LOG S: -3.46
• Polar Surface Area: 97.86 Å^2
• Rotatable Bonds: 5