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

• ChemBase ID: 858195
• Molecular Formular: C18H17N7O
• Molecular Mass: 347.37388
• Monoisotopic Mass: 347.1494582
• SMILES: n1c(cnn1CC)NC(=O)Cn1c2c(cc1)cc(c1cncnc1)cc2
• Canonical SMILES: CCn1ncc(n1)NC(=O)Cn1ccc2c1ccc(c2)c1cncnc1
• InChI: InChI=1S/C18H17N7O/c1-2-25-21-10-17(23-25)22-18(26)11-24-6-5-14-7-13(3-4-16(14)24)15-8-19-12-20-9-15/h3-10,12H,2,11H2,1H3,(H,22,23,26)
• InChIKey: MFBNWBYGQXGZHR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.845851
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.6350837
• LogD (pH = 7.4): 1.6349614
• Log P: 1.6351095
• Molar Refractivity: 111.0977 cm^3
• Polarizability: 38.69406 Å^3
• Polar Surface Area: 90.52 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: 1.56
• LOG S: -3.06
• Polar Surface Area: 90.52 Å^2
• Rotatable Bonds: 5