N-[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methyl]-2-methyl-3-oxo-2H,3H,5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide

• ChemBase ID: 378103
• Molecular Formular: C21H27N5O2
• Molecular Mass: 381.47138
• Monoisotopic Mass: 381.21647513
• SMILES: n12c(=O)n(nc1CCC(C2)C(=O)NCc1c2[nH]c(c(c2cc(c1)C)C)CC)C
• Canonical SMILES: CCc1[nH]c2c(c1C)cc(cc2CNC(=O)C1CCc2n(C1)c(=O)n(n2)C)C
• InChI: InChI=1S/C21H27N5O2/c1-5-17-13(3)16-9-12(2)8-15(19(16)23-17)10-22-20(27)14-6-7-18-24-25(4)21(28)26(18)11-14/h8-9,14,23H,5-7,10-11H2,1-4H3,(H,22,27)
• InChIKey: XDXPOLZFCGVFJB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methyl]-2-methyl-3-oxo-2H,3H,5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide
• IUPAC Traditional name: N-[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methyl]-2-methyl-3-oxo-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide
• Synonyms: N-[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methyl]-2-methyl-3-oxo-2,3,5,6,7,8-hexahydro[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.679684
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.9266124
• LogD (pH = 7.4): 2.9266124
• Log P: 2.9266124
• Molar Refractivity: 108.7153 cm^3
• Polarizability: 42.051155 Å^3
• Polar Surface Area: 80.8 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: 0.45
• LOG S: -2.37
• Polar Surface Area: 84.71 Å^2
• Rotatable Bonds: 4