2-(1-{[2,5-dimethyl-1-(4H-1,2,4-triazol-4-yl)-1H-pyrrol-3-yl]methyl}-3-oxopiperazin-2-yl)-N-methylacetamide

• ChemBase ID: 391711
• Molecular Formular: C16H23N7O2
• Molecular Mass: 345.39952
• Monoisotopic Mass: 345.19132301
• SMILES: n1(n2cnnc2)c(cc(c1C)CN1C(C(=O)NCC1)CC(=O)NC)C
• Canonical SMILES: CNC(=O)CC1N(CCNC1=O)Cc1cc(n(c1C)n1cnnc1)C
• InChI: InChI=1S/C16H23N7O2/c1-11-6-13(12(2)23(11)22-9-19-20-10-22)8-21-5-4-18-16(25)14(21)7-15(24)17-3/h6,9-10,14H,4-5,7-8H2,1-3H3,(H,17,24)(H,18,25)
• InChIKey: DUZBJLLAPSLKLX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1-{[2,5-dimethyl-1-(4H-1,2,4-triazol-4-yl)-1H-pyrrol-3-yl]methyl}-3-oxopiperazin-2-yl)-N-methylacetamide
• IUPAC Traditional name: 2-(1-{[2,5-dimethyl-1-(1,2,4-triazol-4-yl)pyrrol-3-yl]methyl}-3-oxopiperazin-2-yl)-N-methylacetamide
• Synonyms: 2-(1-{[2,5-dimethyl-1-(4H-1,2,4-triazol-4-yl)-1H-pyrrol-3-yl]methyl}-3-oxopiperazin-2-yl)-N-methylacetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.86491
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -3.4672122
• LogD (pH = 7.4): -2.5813732
• Log P: -2.5425565
• Molar Refractivity: 98.192 cm^3
• Polarizability: 35.07585 Å^3
• Polar Surface Area: 97.08 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -1.12
• LOG S: -2.07
• Polar Surface Area: 97.08 Å^2
• Rotatable Bonds: 5