1-{5-[3-(3,5-dimethyl-1H-pyrazol-1-yl)azetidine-1-carbonyl]-2-methylphenyl}imidazolidin-2-one

• ChemBase ID: 637176
• Molecular Formular: C19H23N5O2
• Molecular Mass: 353.41822
• Monoisotopic Mass: 353.185175
• SMILES: n1(C2CN(C(=O)c3cc(N4C(=O)NCC4)c(cc3)C)C2)nc(cc1C)C
• Canonical SMILES: Cc1cc(n(n1)C1CN(C1)C(=O)c1ccc(c(c1)N1CCNC1=O)C)C
• InChI: InChI=1S/C19H23N5O2/c1-12-4-5-15(9-17(12)23-7-6-20-19(23)26)18(25)22-10-16(11-22)24-14(3)8-13(2)21-24/h4-5,8-9,16H,6-7,10-11H2,1-3H3,(H,20,26)
• InChIKey: VGGHNKSGLRKRCT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{5-[3-(3,5-dimethyl-1H-pyrazol-1-yl)azetidine-1-carbonyl]-2-methylphenyl}imidazolidin-2-one
• IUPAC Traditional name: 1-{5-[3-(3,5-dimethylpyrazol-1-yl)azetidine-1-carbonyl]-2-methylphenyl}imidazolidin-2-one
• Synonyms: 1-(5-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)-1-azetidinyl]carbonyl}-2-methylphenyl)-2-imidazolidinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.584643
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.0511009
• LogD (pH = 7.4): 1.0537622
• Log P: 1.0537962
• Molar Refractivity: 109.9891 cm^3
• Polarizability: 36.798756 Å^3
• Polar Surface Area: 70.47 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: -0.15
• LOG S: -2.96
• Polar Surface Area: 70.47 Å^2
• Rotatable Bonds: 3