2-(2,5-dioxoimidazolidin-1-yl)-N-{[2-(1H-pyrazol-1-ylmethyl)phenyl]methyl}acetamide

• ChemBase ID: 577467
• Molecular Formular: C16H17N5O3
• Molecular Mass: 327.33788
• Monoisotopic Mass: 327.13313943
• SMILES: N1(C(=O)NCC1=O)CC(=O)NCc1c(Cn2nccc2)cccc1
• Canonical SMILES: O=C(CN1C(=O)CNC1=O)NCc1ccccc1Cn1cccn1
• InChI: InChI=1S/C16H17N5O3/c22-14(11-21-15(23)9-18-16(21)24)17-8-12-4-1-2-5-13(12)10-20-7-3-6-19-20/h1-7H,8-11H2,(H,17,22)(H,18,24)
• InChIKey: NSORUNYRBMACCT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,5-dioxoimidazolidin-1-yl)-N-{[2-(1H-pyrazol-1-ylmethyl)phenyl]methyl}acetamide
• IUPAC Traditional name: 2-(2,5-dioxoimidazolidin-1-yl)-N-{[2-(pyrazol-1-ylmethyl)phenyl]methyl}acetamide
• Synonyms: 2-(2,5-dioxo-1-imidazolidinyl)-N-[2-(1H-pyrazol-1-ylmethyl)benzyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.991201
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.45514464
• LogD (pH = 7.4): -0.4550339
• Log P: -0.45502135
• Molar Refractivity: 96.8749 cm^3
• Polarizability: 32.499405 Å^3
• Polar Surface Area: 96.33 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.79
• LOG S: -2.22
• Polar Surface Area: 96.33 Å^2
• Rotatable Bonds: 6