2-{5-[4-(dimethylamino)phenyl]-1H-indazol-1-yl}-N-(2-ethyl-2H-1,2,3-triazol-4-yl)acetamide

• ChemBase ID: 726860
• Molecular Formular: C21H23N7O
• Molecular Mass: 389.45362
• Monoisotopic Mass: 389.19640839
• SMILES: n1(ncc2c1ccc(c2)c1ccc(N(C)C)cc1)CC(=O)Nc1nn(nc1)CC
• Canonical SMILES: CCn1ncc(n1)NC(=O)Cn1ncc2c1ccc(c2)c1ccc(cc1)N(C)C
• InChI: InChI=1S/C21H23N7O/c1-4-28-23-13-20(25-28)24-21(29)14-27-19-10-7-16(11-17(19)12-22-27)15-5-8-18(9-6-15)26(2)3/h5-13H,4,14H2,1-3H3,(H,24,25,29)
• InChIKey: DZLIKCLYCOLSDU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.41
• LOG S: -4.95
• Polar Surface Area: 80.87 Å^2
• Rotatable Bonds: 6

JChem

• H Donor: 1
• LogD (pH = 5.5): 2.7122326
• LogD (pH = 7.4): 2.7897236
• Log P: 2.7909636
• Molar Refractivity: 138.1099 cm^3
• Polarizability: 44.414265 Å^3
• Polar Surface Area: 80.87 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 10.8264885
• H Acceptors: 5