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

• ChemBase ID: 314438
• Molecular Formular: C20H17N7O
• Molecular Mass: 371.39528
• Monoisotopic Mass: 371.1494582
• SMILES: n1(ncc2c1ccc(c2)c1cc(C#N)ccc1)CC(=O)Nc1nn(nc1)CC
• Canonical SMILES: N#Cc1cccc(c1)c1ccc2c(c1)cnn2CC(=O)Nc1cnn(n1)CC
• InChI: InChI=1S/C20H17N7O/c1-2-27-23-12-19(25-27)24-20(28)13-26-18-7-6-16(9-17(18)11-22-26)15-5-3-4-14(8-15)10-21/h3-9,11-12H,2,13H2,1H3,(H,24,25,28)
• InChIKey: XLCYRQRHNHQUMU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.8264885
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.5390031
• LogD (pH = 7.4): 2.5388613
• Log P: 2.539016
• Molar Refractivity: 129.4029 cm^3
• Polarizability: 41.418896 Å^3
• Polar Surface Area: 101.42 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.68
• LOG S: -4.46
• Polar Surface Area: 101.42 Å^2
• Rotatable Bonds: 5