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

• ChemBase ID: 548650
• Molecular Formular: C21H28N6O3
• Molecular Mass: 412.48542
• Monoisotopic Mass: 412.22228879
• SMILES: n12c(nnc1CCC2)CNC(=O)CC1N(Cc2c(OCC)cccc2)CCNC1=O
• Canonical SMILES: CCOc1ccccc1CN1CCNC(=O)C1CC(=O)NCc1nnc2n1CCC2
• InChI: InChI=1S/C21H28N6O3/c1-2-30-17-7-4-3-6-15(17)14-26-11-9-22-21(29)16(26)12-20(28)23-13-19-25-24-18-8-5-10-27(18)19/h3-4,6-7,16H,2,5,8-14H2,1H3,(H,22,29)(H,23,28)
• InChIKey: AKIOTUNHSLWFDM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.0701065
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.1080577
• LogD (pH = 7.4): -0.54200053
• Log P: -0.52688146
• Molar Refractivity: 113.2385 cm^3
• Polarizability: 42.835068 Å^3
• Polar Surface Area: 101.38 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: 0.18
• LOG S: -1.27
• Polar Surface Area: 101.38 Å^2
• Rotatable Bonds: 6