1-{4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl}-2-[2-(propan-2-yl)-1H-imidazol-1-yl]propan-1-one

• ChemBase ID: 360165
• Molecular Formular: C18H27N5OS
• Molecular Mass: 361.50488
• Monoisotopic Mass: 361.19363151
• SMILES: n1(c(ncc1)C(C)C)C(C(=O)N1CCN(Cc2nc(sc2)C)CC1)C
• Canonical SMILES: O=C(C(n1ccnc1C(C)C)C)N1CCN(CC1)Cc1csc(n1)C
• InChI: InChI=1S/C18H27N5OS/c1-13(2)17-19-5-6-23(17)14(3)18(24)22-9-7-21(8-10-22)11-16-12-25-15(4)20-16/h5-6,12-14H,7-11H2,1-4H3
• InChIKey: LJVASJQVSXBZBJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl}-2-[2-(propan-2-yl)-1H-imidazol-1-yl]propan-1-one
• IUPAC Traditional name: 2-(2-isopropylimidazol-1-yl)-1-{4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl}propan-1-one
• Synonyms: 1-[2-(2-isopropyl-1H-imidazol-1-yl)propanoyl]-4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.41769767
• LogD (pH = 7.4): 1.4313457
• Log P: 1.5671179
• Molar Refractivity: 99.5353 cm^3
• Polarizability: 38.46701 Å^3
• Polar Surface Area: 54.26 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.06
• LOG S: -2.74
• Polar Surface Area: 54.26 Å^2
• Rotatable Bonds: 5