4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]-N-[2-(2-oxoimidazolidin-1-yl)ethyl]benzamide

• ChemBase ID: 698953
• Molecular Formular: C18H23N5O2
• Molecular Mass: 341.40752
• Monoisotopic Mass: 341.185175
• SMILES: n1(nc(cc1C)C)Cc1ccc(C(=O)NCCN2C(=O)NCC2)cc1
• Canonical SMILES: O=C1NCCN1CCNC(=O)c1ccc(cc1)Cn1nc(cc1C)C
• InChI: InChI=1S/C18H23N5O2/c1-13-11-14(2)23(21-13)12-15-3-5-16(6-4-15)17(24)19-7-9-22-10-8-20-18(22)25/h3-6,11H,7-10,12H2,1-2H3,(H,19,24)(H,20,25)
• InChIKey: FEVRTVDRIAGNSS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]-N-[2-(2-oxoimidazolidin-1-yl)ethyl]benzamide
• IUPAC Traditional name: 4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[2-(2-oxoimidazolidin-1-yl)ethyl]benzamide
• Synonyms: 4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]-N-[2-(2-oxo-1-imidazolidinyl)ethyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.677437
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.49220318
• LogD (pH = 7.4): 0.49493614
• Log P: 0.4949713
• Molar Refractivity: 107.185 cm^3
• Polarizability: 35.691845 Å^3
• Polar Surface Area: 79.26 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.02
• LOG S: -2.56
• Polar Surface Area: 79.26 Å^2
• Rotatable Bonds: 6