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

• ChemBase ID: 496578
• Molecular Formular: C16H16ClN5O3
• Molecular Mass: 361.78294
• Monoisotopic Mass: 361.09416708
• SMILES: C1(=O)NC(=O)CN1c1ccc(C(=O)NCCCn2ncc(c2)Cl)cc1
• Canonical SMILES: O=C(c1ccc(cc1)N1CC(=O)NC1=O)NCCCn1ncc(c1)Cl
• InChI: InChI=1S/C16H16ClN5O3/c17-12-8-19-21(9-12)7-1-6-18-15(24)11-2-4-13(5-3-11)22-10-14(23)20-16(22)25/h2-5,8-9H,1,6-7,10H2,(H,18,24)(H,20,23,25)
• InChIKey: BGTUJHBRMNCPBK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.064496
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.3991836
• LogD (pH = 7.4): 0.39011967
• Log P: 0.39931574
• Molar Refractivity: 102.3581 cm^3
• Polarizability: 34.31874 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: 0.67
• LOG S: -2.41
• Polar Surface Area: 96.33 Å^2
• Rotatable Bonds: 6