N-[2-(1H-imidazol-1-yl)-1-phenylethyl]-2-propyl-1,3-thiazole-4-carboxamide

• ChemBase ID: 557819
• Molecular Formular: C18H20N4OS
• Molecular Mass: 340.4426
• Monoisotopic Mass: 340.13578228
• SMILES: c1(nc(sc1)CCC)C(=O)NC(Cn1cncc1)c1ccccc1
• Canonical SMILES: CCCc1scc(n1)C(=O)NC(c1ccccc1)Cn1cncc1
• InChI: InChI=1S/C18H20N4OS/c1-2-6-17-20-16(12-24-17)18(23)21-15(11-22-10-9-19-13-22)14-7-4-3-5-8-14/h3-5,7-10,12-13,15H,2,6,11H2,1H3,(H,21,23)
• InChIKey: QRWALAJFPVWJMG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(1H-imidazol-1-yl)-1-phenylethyl]-2-propyl-1,3-thiazole-4-carboxamide
• IUPAC Traditional name: N-[2-(imidazol-1-yl)-1-phenylethyl]-2-propyl-1,3-thiazole-4-carboxamide
• Synonyms: N-[2-(1H-imidazol-1-yl)-1-phenylethyl]-2-propyl-1,3-thiazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.677926
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.520388
• LogD (pH = 7.4): 2.9847953
• Log P: 3.0515416
• Molar Refractivity: 94.7614 cm^3
• Polarizability: 36.080647 Å^3
• Polar Surface Area: 59.81 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.58
• LOG S: -3.89
• Polar Surface Area: 59.81 Å^2
• Rotatable Bonds: 7