N-(2-ethyl-2H-1,2,3-triazol-4-yl)-2-(4-methyl-1H-indol-1-yl)acetamide

• ChemBase ID: 818703
• Molecular Formular: C15H17N5O
• Molecular Mass: 283.32838
• Monoisotopic Mass: 283.14331019
• SMILES: n1c(cnn1CC)NC(=O)Cn1c2c(cc1)c(ccc2)C
• Canonical SMILES: CCn1ncc(n1)NC(=O)Cn1ccc2c1cccc2C
• InChI: InChI=1S/C15H17N5O/c1-3-20-16-9-14(18-20)17-15(21)10-19-8-7-12-11(2)5-4-6-13(12)19/h4-9H,3,10H2,1-2H3,(H,17,18,21)
• InChIKey: IZNGTENWOPJJKJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-ethyl-2H-1,2,3-triazol-4-yl)-2-(4-methyl-1H-indol-1-yl)acetamide
• IUPAC Traditional name: N-(2-ethyl-1,2,3-triazol-4-yl)-2-(4-methylindol-1-yl)acetamide
• Synonyms: N-(2-ethyl-2H-1,2,3-triazol-4-yl)-2-(4-methyl-1H-indol-1-yl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.845851
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.424814
• LogD (pH = 7.4): 2.424668
• Log P: 2.424816
• Molar Refractivity: 94.3384 cm^3
• Polarizability: 31.288944 Å^3
• Polar Surface Area: 64.74 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.62
• LOG S: -3.89
• Polar Surface Area: 64.74 Å^2
• Rotatable Bonds: 4