4-{1-[3-(4-methyl-1,3-thiazol-5-yl)propyl]-1H-imidazol-2-yl}benzamide

• ChemBase ID: 349638
• Molecular Formular: C17H18N4OS
• Molecular Mass: 326.41602
• Monoisotopic Mass: 326.12013222
• SMILES: c1(n(ccn1)CCCc1c(ncs1)C)c1ccc(C(=O)N)cc1
• Canonical SMILES: NC(=O)c1ccc(cc1)c1nccn1CCCc1scnc1C
• InChI: InChI=1S/C17H18N4OS/c1-12-15(23-11-20-12)3-2-9-21-10-8-19-17(21)14-6-4-13(5-7-14)16(18)22/h4-8,10-11H,2-3,9H2,1H3,(H2,18,22)
• InChIKey: ZHRNYJNAXJWOEA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{1-[3-(4-methyl-1,3-thiazol-5-yl)propyl]-1H-imidazol-2-yl}benzamide
• IUPAC Traditional name: 4-{1-[3-(4-methyl-1,3-thiazol-5-yl)propyl]imidazol-2-yl}benzamide
• Synonyms: 4-{1-[3-(4-methyl-1,3-thiazol-5-yl)propyl]-1H-imidazol-2-yl}benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.2068815
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7692373
• LogD (pH = 7.4): 2.3153973
• Log P: 2.3341677
• Molar Refractivity: 101.7961 cm^3
• Polarizability: 34.729984 Å^3
• Polar Surface Area: 73.8 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.21
• LOG S: -3.47
• Polar Surface Area: 73.8 Å^2
• Rotatable Bonds: 6