1-{4-[3-(3,5-dimethyl-1H-pyrazol-1-yl)pyrrolidine-1-carbonyl]phenyl}imidazolidine-2,4-dione

• ChemBase ID: 832220
• Molecular Formular: C19H21N5O3
• Molecular Mass: 367.40174
• Monoisotopic Mass: 367.16443956
• SMILES: C1(=O)NC(=O)CN1c1ccc(C(=O)N2CC(n3nc(cc3C)C)CC2)cc1
• Canonical SMILES: O=C1NC(=O)N(C1)c1ccc(cc1)C(=O)N1CCC(C1)n1nc(cc1C)C
• InChI: InChI=1S/C19H21N5O3/c1-12-9-13(2)24(21-12)16-7-8-22(10-16)18(26)14-3-5-15(6-4-14)23-11-17(25)20-19(23)27/h3-6,9,16H,7-8,10-11H2,1-2H3,(H,20,25,27)
• InChIKey: IGMZCWLTQIKCQP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{4-[3-(3,5-dimethyl-1H-pyrazol-1-yl)pyrrolidine-1-carbonyl]phenyl}imidazolidine-2,4-dione
• IUPAC Traditional name: 1-{4-[3-(3,5-dimethylpyrazol-1-yl)pyrrolidine-1-carbonyl]phenyl}imidazolidine-2,4-dione
• Synonyms: 1-(4-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)-1-pyrrolidinyl]carbonyl}phenyl)-2,4-imidazolidinedione

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.064493
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.23523484
• LogD (pH = 7.4): 0.22888984
• Log P: 0.23812076
• Molar Refractivity: 109.8924 cm^3
• Polarizability: 36.982693 Å^3
• Polar Surface Area: 87.54 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.21
• LOG S: -3.01
• Polar Surface Area: 87.54 Å^2
• Rotatable Bonds: 3