N-(6-methylpyridazin-3-yl)-3-[(3-oxopiperazin-1-yl)methyl]benzamide

• ChemBase ID: 603000
• Molecular Formular: C17H19N5O2
• Molecular Mass: 325.36506
• Monoisotopic Mass: 325.15387487
• SMILES: C(=O)(Nc1nnc(cc1)C)c1cc(CN2CC(=O)NCC2)ccc1
• Canonical SMILES: O=C1NCCN(C1)Cc1cccc(c1)C(=O)Nc1ccc(nn1)C
• InChI: InChI=1S/C17H19N5O2/c1-12-5-6-15(21-20-12)19-17(24)14-4-2-3-13(9-14)10-22-8-7-18-16(23)11-22/h2-6,9H,7-8,10-11H2,1H3,(H,18,23)(H,19,21,24)
• InChIKey: WSZCGBKRNKBCMG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(6-methylpyridazin-3-yl)-3-[(3-oxopiperazin-1-yl)methyl]benzamide
• IUPAC Traditional name: N-(6-methylpyridazin-3-yl)-3-[(3-oxopiperazin-1-yl)methyl]benzamide
• Synonyms: N-(6-methylpyridazin-3-yl)-3-[(3-oxopiperazin-1-yl)methyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.039856
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.025249358
• LogD (pH = 7.4): 0.25423983
• Log P: 0.25810453
• Molar Refractivity: 93.5801 cm^3
• Polarizability: 34.143238 Å^3
• Polar Surface Area: 87.22 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -1.25
• LOG S: -1.81
• Polar Surface Area: 87.22 Å^2
• Rotatable Bonds: 4