N-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]-4-(2,4-dioxoimidazolidin-1-yl)benzamide

• ChemBase ID: 491140
• Molecular Formular: C18H21N5O3
• Molecular Mass: 355.39104
• Monoisotopic Mass: 355.16443956
• SMILES: C1(=O)NC(=O)CN1c1ccc(C(=O)NCCCc2c([nH]nc2C)C)cc1
• Canonical SMILES: O=C1CN(C(=O)N1)c1ccc(cc1)C(=O)NCCCc1c(C)n[nH]c1C
• InChI: InChI=1S/C18H21N5O3/c1-11-15(12(2)22-21-11)4-3-9-19-17(25)13-5-7-14(8-6-13)23-10-16(24)20-18(23)26/h5-8H,3-4,9-10H2,1-2H3,(H,19,25)(H,21,22)(H,20,24,26)
• InChIKey: LJHNMQYVSONVLS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.064497
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.5949867
• LogD (pH = 7.4): 0.58930945
• Log P: 0.5985489
• Molar Refractivity: 97.0927 cm^3
• Polarizability: 35.86586 Å^3
• Polar Surface Area: 107.19 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 0.89
• LOG S: -2.55
• Polar Surface Area: 107.19 Å^2
• Rotatable Bonds: 6