N-(4H-1,2,4-triazol-4-yl)-2-(2,5,7-trimethyl-1H-indol-3-yl)acetamide

• ChemBase ID: 592756
• Molecular Formular: C15H17N5O
• Molecular Mass: 283.32838
• Monoisotopic Mass: 283.14331019
• SMILES: c1(c2c([nH]c1C)c(cc(c2)C)C)CC(=O)Nn1cnnc1
• Canonical SMILES: Cc1cc(C)c2c(c1)c(CC(=O)Nn1cnnc1)c([nH]2)C
• InChI: InChI=1S/C15H17N5O/c1-9-4-10(2)15-13(5-9)12(11(3)18-15)6-14(21)19-20-7-16-17-8-20/h4-5,7-8,18H,6H2,1-3H3,(H,19,21)
• InChIKey: HJYWHEDIQQVTQS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4H-1,2,4-triazol-4-yl)-2-(2,5,7-trimethyl-1H-indol-3-yl)acetamide
• IUPAC Traditional name: N-(1,2,4-triazol-4-yl)-2-(2,5,7-trimethyl-1H-indol-3-yl)acetamide
• Synonyms: N-4H-1,2,4-triazol-4-yl-2-(2,5,7-trimethyl-1H-indol-3-yl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.783174
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.79521865
• LogD (pH = 7.4): 0.7952553
• Log P: 0.7952574
• Molar Refractivity: 84.5461 cm^3
• Polarizability: 31.227924 Å^3
• Polar Surface Area: 75.6 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.65
• LOG S: -2.68
• Polar Surface Area: 75.6 Å^2
• Rotatable Bonds: 3