2-benzyl-N-{3-[2-(propan-2-yl)-1H-imidazol-1-yl]propyl}-1,3-thiazole-4-carboxamide

• ChemBase ID: 700158
• Molecular Formular: C20H24N4OS
• Molecular Mass: 368.49576
• Monoisotopic Mass: 368.16708241
• SMILES: c1(nc(sc1)Cc1ccccc1)C(=O)NCCCn1c(ncc1)C(C)C
• Canonical SMILES: O=C(c1csc(n1)Cc1ccccc1)NCCCn1ccnc1C(C)C
• InChI: InChI=1S/C20H24N4OS/c1-15(2)19-21-10-12-24(19)11-6-9-22-20(25)17-14-26-18(23-17)13-16-7-4-3-5-8-16/h3-5,7-8,10,12,14-15H,6,9,11,13H2,1-2H3,(H,22,25)
• InChIKey: BIPGBZGJXNKMKC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-benzyl-N-{3-[2-(propan-2-yl)-1H-imidazol-1-yl]propyl}-1,3-thiazole-4-carboxamide
• IUPAC Traditional name: 2-benzyl-N-[3-(2-isopropylimidazol-1-yl)propyl]-1,3-thiazole-4-carboxamide
• Synonyms: 2-benzyl-N-[3-(2-isopropyl-1H-imidazol-1-yl)propyl]-1,3-thiazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.553994
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.411608
• LogD (pH = 7.4): 3.2249124
• Log P: 3.3830833
• Molar Refractivity: 104.4801 cm^3
• Polarizability: 39.683647 Å^3
• Polar Surface Area: 59.81 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.51
• LOG S: -4.03
• Polar Surface Area: 59.81 Å^2
• Rotatable Bonds: 8