N-{5H,6H,7H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl}-2-(2,6,6-trimethyl-4-oxo-1-propyl-4,5,6,7-tetrahydro-1H-indol-3-yl)acetamide

• ChemBase ID: 355485
• Molecular Formular: C22H31N5O2
• Molecular Mass: 397.51384
• Monoisotopic Mass: 397.24777526
• SMILES: c12c(n(c(c1CC(=O)NCc1n3c(nn1)CCC3)C)CCC)CC(CC2=O)(C)C
• Canonical SMILES: CCCn1c(C)c(c2c1CC(C)(C)CC2=O)CC(=O)NCc1nnc2n1CCC2
• InChI: InChI=1S/C22H31N5O2/c1-5-8-26-14(2)15(21-16(26)11-22(3,4)12-17(21)28)10-20(29)23-13-19-25-24-18-7-6-9-27(18)19/h5-13H2,1-4H3,(H,23,29)
• InChIKey: XRKVEDUSWZSBNO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{5H,6H,7H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl}-2-(2,6,6-trimethyl-4-oxo-1-propyl-4,5,6,7-tetrahydro-1H-indol-3-yl)acetamide
• IUPAC Traditional name: N-{5H,6H,7H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl}-2-(2,6,6-trimethyl-4-oxo-1-propyl-5,7-dihydroindol-3-yl)acetamide
• Synonyms: N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-2-(2,6,6-trimethyl-4-oxo-1-propyl-4,5,6,7-tetrahydro-1H-indol-3-yl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.389907
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.3613058
• LogD (pH = 7.4): 1.3616747
• Log P: 1.3616798
• Molar Refractivity: 114.8295 cm^3
• Polarizability: 42.528843 Å^3
• Polar Surface Area: 81.81 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.02
• LOG S: -3.82
• Polar Surface Area: 81.81 Å^2
• Rotatable Bonds: 6