5-[({[3-(3-fluoro-4-methoxyphenyl)-1-(2-methylphenyl)-1H-pyrazol-4-yl]methyl}(propan-2-yl)amino)methyl]pyrrolidin-2-one

• ChemBase ID: 522884
• Molecular Formular: C26H31FN4O2
• Molecular Mass: 450.5483432
• Monoisotopic Mass: 450.24310447
• SMILES: c1(c(nn(c1)c1c(C)cccc1)c1cc(c(cc1)OC)F)CN(CC1NC(=O)CC1)C(C)C
• Canonical SMILES: COc1ccc(cc1F)c1nn(cc1CN(C(C)C)CC1CCC(=O)N1)c1ccccc1C
• InChI: InChI=1S/C26H31FN4O2/c1-17(2)30(16-21-10-12-25(32)28-21)14-20-15-31(23-8-6-5-7-18(23)3)29-26(20)19-9-11-24(33-4)22(27)13-19/h5-9,11,13,15,17,21H,10,12,14,16H2,1-4H3,(H,28,32)
• InChIKey: NYNYMGFHNZRMOL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[({[3-(3-fluoro-4-methoxyphenyl)-1-(2-methylphenyl)-1H-pyrazol-4-yl]methyl}(propan-2-yl)amino)methyl]pyrrolidin-2-one
• IUPAC Traditional name: 5-[({[3-(3-fluoro-4-methoxyphenyl)-1-(2-methylphenyl)pyrazol-4-yl]methyl}(isopropyl)amino)methyl]pyrrolidin-2-one
• Synonyms: 5-{[{[3-(3-fluoro-4-methoxyphenyl)-1-(2-methylphenyl)-1H-pyrazol-4-yl]methyl}(isopropyl)amino]methyl}-2-pyrrolidinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.920194
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.4708309
• LogD (pH = 7.4): 3.1111512
• Log P: 4.6140046
• Molar Refractivity: 128.5739 cm^3
• Polarizability: 50.866352 Å^3
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 4.57
• LOG S: -3.64
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 6