N-(1,3-dimethyl-1H-pyrazol-5-yl)-3-[(3-oxopiperazin-1-yl)methyl]benzamide

• ChemBase ID: 688784
• Molecular Formular: C17H21N5O2
• Molecular Mass: 327.38094
• Monoisotopic Mass: 327.16952494
• SMILES: c1(n(nc(c1)C)C)NC(=O)c1cc(CN2CC(=O)NCC2)ccc1
• Canonical SMILES: O=C1NCCN(C1)Cc1cccc(c1)C(=O)Nc1cc(nn1C)C
• InChI: InChI=1S/C17H21N5O2/c1-12-8-15(21(2)20-12)19-17(24)14-5-3-4-13(9-14)10-22-7-6-18-16(23)11-22/h3-5,8-9H,6-7,10-11H2,1-2H3,(H,18,23)(H,19,24)
• InChIKey: JEIHKDHRVNAERS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1,3-dimethyl-1H-pyrazol-5-yl)-3-[(3-oxopiperazin-1-yl)methyl]benzamide
• IUPAC Traditional name: N-(2,5-dimethylpyrazol-3-yl)-3-[(3-oxopiperazin-1-yl)methyl]benzamide
• Synonyms: N-(1,3-dimethyl-1H-pyrazol-5-yl)-3-[(3-oxopiperazin-1-yl)methyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.585893
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.14454746
• LogD (pH = 7.4): 0.37436375
• Log P: 0.37824044
• Molar Refractivity: 103.7169 cm^3
• Polarizability: 34.492355 Å^3
• Polar Surface Area: 79.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.83
• LOG S: -2.3
• Polar Surface Area: 79.26 Å^2
• Rotatable Bonds: 4