N-[1-(1H-1,2,4-triazol-5-yl)ethyl]-2-[2,6,6-trimethyl-1-(2-methylpropyl)-4-oxo-4,5,6,7-tetrahydro-1H-indol-3-yl]acetamide

• ChemBase ID: 620016
• Molecular Formular: C21H31N5O2
• Molecular Mass: 385.50314
• Monoisotopic Mass: 385.24777526
• SMILES: n1(c2c(c(c1C)CC(=O)NC(c1ncn[nH]1)C)C(=O)CC(C2)(C)C)CC(C)C
• Canonical SMILES: CC(Cn1c(C)c(c2c1CC(C)(C)CC2=O)CC(=O)NC(c1ncn[nH]1)C)C
• InChI: InChI=1S/C21H31N5O2/c1-12(2)10-26-14(4)15(19-16(26)8-21(5,6)9-17(19)27)7-18(28)24-13(3)20-22-11-23-25-20/h11-13H,7-10H2,1-6H3,(H,24,28)(H,22,23,25)
• InChIKey: MSCDOBRXLRFGPU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(1H-1,2,4-triazol-5-yl)ethyl]-2-[2,6,6-trimethyl-1-(2-methylpropyl)-4-oxo-4,5,6,7-tetrahydro-1H-indol-3-yl]acetamide
• IUPAC Traditional name: N-[1-(2H-1,2,4-triazol-3-yl)ethyl]-2-[2,6,6-trimethyl-1-(2-methylpropyl)-4-oxo-5,7-dihydroindol-3-yl]acetamide
• Synonyms: 2-(1-isobutyl-2,6,6-trimethyl-4-oxo-4,5,6,7-tetrahydro-1H-indol-3-yl)-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.223642
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.4174004
• LogD (pH = 7.4): 2.3591166
• Log P: 2.4182591
• Molar Refractivity: 111.2528 cm^3
• Polarizability: 41.5611 Å^3
• Polar Surface Area: 92.67 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.79
• LOG S: -4.98
• Polar Surface Area: 92.67 Å^2
• Rotatable Bonds: 5