4-[1-(4-methylphenyl)-3-(2-methylpropyl)-1H-1,2,4-triazol-5-yl]-1-(pyridin-3-ylmethyl)pyrrolidin-2-one

• ChemBase ID: 421114
• Molecular Formular: C23H27N5O
• Molecular Mass: 389.49338
• Monoisotopic Mass: 389.22156051
• SMILES: c1(n(nc(n1)CC(C)C)c1ccc(cc1)C)C1CN(C(=O)C1)Cc1cnccc1
• Canonical SMILES: CC(Cc1nn(c(n1)C1CC(=O)N(C1)Cc1cccnc1)c1ccc(cc1)C)C
• InChI: InChI=1S/C23H27N5O/c1-16(2)11-21-25-23(28(26-21)20-8-6-17(3)7-9-20)19-12-22(29)27(15-19)14-18-5-4-10-24-13-18/h4-10,13,16,19H,11-12,14-15H2,1-3H3
• InChIKey: HTRGEWQWIXOITN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[1-(4-methylphenyl)-3-(2-methylpropyl)-1H-1,2,4-triazol-5-yl]-1-(pyridin-3-ylmethyl)pyrrolidin-2-one
• IUPAC Traditional name: 4-[2-(4-methylphenyl)-5-(2-methylpropyl)-1,2,4-triazol-3-yl]-1-(pyridin-3-ylmethyl)pyrrolidin-2-one
• Synonyms: 4-[3-isobutyl-1-(4-methylphenyl)-1H-1,2,4-triazol-5-yl]-1-(pyridin-3-ylmethyl)pyrrolidin-2-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.6098351
• LogD (pH = 7.4): 3.6816783
• Log P: 3.6826954
• Molar Refractivity: 114.5291 cm^3
• Polarizability: 43.953743 Å^3
• Polar Surface Area: 63.91 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.65
• LOG S: -3.0
• Polar Surface Area: 63.91 Å^2
• Rotatable Bonds: 6