1-cyclopropyl-4-{[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-1H-imidazol-1-yl]methyl}pyrrolidin-2-one

• ChemBase ID: 461086
• Molecular Formular: C18H22N4OS
• Molecular Mass: 342.45848
• Monoisotopic Mass: 342.15143234
• SMILES: c1(nc2c(s1)CCCC2)c1n(CC2CN(C(=O)C2)C2CC2)ccn1
• Canonical SMILES: O=C1CC(CN1C1CC1)Cn1ccnc1c1nc2c(s1)CCCC2
• InChI: InChI=1S/C18H22N4OS/c23-16-9-12(11-22(16)13-5-6-13)10-21-8-7-19-17(21)18-20-14-3-1-2-4-15(14)24-18/h7-8,12-13H,1-6,9-11H2
• InChIKey: NTRUGCJFECXJBL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-cyclopropyl-4-{[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-1H-imidazol-1-yl]methyl}pyrrolidin-2-one
• IUPAC Traditional name: 1-cyclopropyl-4-{[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)imidazol-1-yl]methyl}pyrrolidin-2-one
• Synonyms: 1-cyclopropyl-4-{[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-1H-imidazol-1-yl]methyl}pyrrolidin-2-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.1512315
• LogD (pH = 7.4): 2.1956263
• Log P: 2.1962287
• Molar Refractivity: 113.5874 cm^3
• Polarizability: 35.5125 Å^3
• Polar Surface Area: 51.02 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.93
• LOG S: -5.05
• Polar Surface Area: 51.02 Å^2
• Rotatable Bonds: 4