N-[(1-benzyl-1H-pyrazol-4-yl)methyl]-2-(1,3-dimethyl-2,5-dioxoimidazolidin-4-yl)acetamide

• ChemBase ID: 789229
• Molecular Formular: C18H21N5O3
• Molecular Mass: 355.39104
• Monoisotopic Mass: 355.16443956
• SMILES: N1(C(=O)N(C(C1=O)CC(=O)NCc1cn(nc1)Cc1ccccc1)C)C
• Canonical SMILES: O=C(CC1N(C)C(=O)N(C1=O)C)NCc1cnn(c1)Cc1ccccc1
• InChI: InChI=1S/C18H21N5O3/c1-21-15(17(25)22(2)18(21)26)8-16(24)19-9-14-10-20-23(12-14)11-13-6-4-3-5-7-13/h3-7,10,12,15H,8-9,11H2,1-2H3,(H,19,24)
• InChIKey: KLWJWWGWETZUOT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1-benzyl-1H-pyrazol-4-yl)methyl]-2-(1,3-dimethyl-2,5-dioxoimidazolidin-4-yl)acetamide
• IUPAC Traditional name: N-[(1-benzylpyrazol-4-yl)methyl]-2-(1,3-dimethyl-2,5-dioxoimidazolidin-4-yl)acetamide
• Synonyms: N-[(1-benzyl-1H-pyrazol-4-yl)methyl]-2-(1,3-dimethyl-2,5-dioxo-4-imidazolidinyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.168649
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.21755585
• LogD (pH = 7.4): 0.21762282
• Log P: 0.21762374
• Molar Refractivity: 106.2163 cm^3
• Polarizability: 36.16322 Å^3
• Polar Surface Area: 87.54 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -1.24
• LOG S: -2.04
• Polar Surface Area: 87.54 Å^2
• Rotatable Bonds: 6