N-[(2,3-dimethyl-1H-indol-5-yl)methyl]-2-(1H-1,2,4-triazol-1-yl)acetamide

• ChemBase ID: 593478
• Molecular Formular: C15H17N5O
• Molecular Mass: 283.32838
• Monoisotopic Mass: 283.14331019
• SMILES: [nH]1c(c(c2c1ccc(c2)CNC(=O)Cn1ncnc1)C)C
• Canonical SMILES: O=C(Cn1cncn1)NCc1ccc2c(c1)c(C)c([nH]2)C
• InChI: InChI=1S/C15H17N5O/c1-10-11(2)19-14-4-3-12(5-13(10)14)6-17-15(21)7-20-9-16-8-18-20/h3-5,8-9,19H,6-7H2,1-2H3,(H,17,21)
• InChIKey: YIWAYURXNCEOOS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2,3-dimethyl-1H-indol-5-yl)methyl]-2-(1H-1,2,4-triazol-1-yl)acetamide
• IUPAC Traditional name: N-[(2,3-dimethyl-1H-indol-5-yl)methyl]-2-(1,2,4-triazol-1-yl)acetamide
• Synonyms: N-[(2,3-dimethyl-1H-indol-5-yl)methyl]-2-(1H-1,2,4-triazol-1-yl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.065377
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.1453161
• LogD (pH = 7.4): 1.1455182
• Log P: 1.1455208
• Molar Refractivity: 92.829 cm^3
• Polarizability: 31.301558 Å^3
• Polar Surface Area: 75.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.69
• LOG S: -1.86
• Polar Surface Area: 75.6 Å^2
• Rotatable Bonds: 4