(5R)-5-[1-(2-methyl-1,3-benzothiazol-6-yl)-3-(propan-2-yl)-1H-1,2,4-triazol-5-yl]pyrrolidin-2-one

• ChemBase ID: 546211
• Molecular Formular: C17H19N5OS
• Molecular Mass: 341.43066
• Monoisotopic Mass: 341.13103125
• SMILES: c1(nc(nn1c1cc2sc(nc2cc1)C)C(C)C)[C@@H]1NC(=O)CC1
• Canonical SMILES: O=C1CC[C@@H](N1)c1nc(nn1c1ccc2c(c1)sc(n2)C)C(C)C
• InChI: InChI=1S/C17H19N5OS/c1-9(2)16-20-17(13-6-7-15(23)19-13)22(21-16)11-4-5-12-14(8-11)24-10(3)18-12/h4-5,8-9,13H,6-7H2,1-3H3,(H,19,23)/t13-/m1/s1
• InChIKey: QSGYVKLKLNZTDG-CYBMUJFWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5R)-5-[1-(2-methyl-1,3-benzothiazol-6-yl)-3-(propan-2-yl)-1H-1,2,4-triazol-5-yl]pyrrolidin-2-one
• IUPAC Traditional name: (5R)-5-[5-isopropyl-2-(2-methyl-1,3-benzothiazol-6-yl)-1,2,4-triazol-3-yl]pyrrolidin-2-one
• Synonyms: (5R)-5-[3-isopropyl-1-(2-methyl-1,3-benzothiazol-6-yl)-1H-1,2,4-triazol-5-yl]pyrrolidin-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.557636
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.851204
• LogD (pH = 7.4): 2.8549976
• Log P: 2.8550742
• Molar Refractivity: 92.8158 cm^3
• Polarizability: 36.85753 Å^3
• Polar Surface Area: 72.7 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: 2.02
• LOG S: -3.42
• Polar Surface Area: 72.7 Å^2
• Rotatable Bonds: 3