2-[1-(3-methylbutyl)-3-oxopiperazin-2-yl]-N-{5H,6H,7H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl}acetamide

• ChemBase ID: 422857
• Molecular Formular: C17H28N6O2
• Molecular Mass: 348.44322
• Monoisotopic Mass: 348.22737417
• SMILES: n12c(nnc1CCC2)CNC(=O)CC1C(=O)NCCN1CCC(C)C
• Canonical SMILES: CC(CCN1CCNC(=O)C1CC(=O)NCc1nnc2n1CCC2)C
• InChI: InChI=1S/C17H28N6O2/c1-12(2)5-8-22-9-6-18-17(25)13(22)10-16(24)19-11-15-21-20-14-4-3-7-23(14)15/h12-13H,3-11H2,1-2H3,(H,18,25)(H,19,24)
• InChIKey: DCSVBNQJBOIVBC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[1-(3-methylbutyl)-3-oxopiperazin-2-yl]-N-{5H,6H,7H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl}acetamide
• IUPAC Traditional name: 2-[1-(3-methylbutyl)-3-oxopiperazin-2-yl]-N-{5H,6H,7H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl}acetamide
• Synonyms: N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-2-[1-(3-methylbutyl)-3-oxo-2-piperazinyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.353406
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.7629116
• LogD (pH = 7.4): -1.15549
• Log P: -0.8395732
• Molar Refractivity: 95.8363 cm^3
• Polarizability: 36.256042 Å^3
• Polar Surface Area: 92.15 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.06
• LOG S: -1.43
• Polar Surface Area: 92.15 Å^2
• Rotatable Bonds: 6