2-benzyl-N-[cyclopropyl(1-methyl-1H-imidazol-2-yl)methyl]-1,3-thiazole-4-carboxamide

• ChemBase ID: 482103
• Molecular Formular: C19H20N4OS
• Molecular Mass: 352.4533
• Monoisotopic Mass: 352.13578228
• SMILES: c1(nc(sc1)Cc1ccccc1)C(=O)NC(c1n(ccn1)C)C1CC1
• Canonical SMILES: O=C(c1csc(n1)Cc1ccccc1)NC(c1nccn1C)C1CC1
• InChI: InChI=1S/C19H20N4OS/c1-23-10-9-20-18(23)17(14-7-8-14)22-19(24)15-12-25-16(21-15)11-13-5-3-2-4-6-13/h2-6,9-10,12,14,17H,7-8,11H2,1H3,(H,22,24)
• InChIKey: OQXOVFXNRCGCJC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-benzyl-N-[cyclopropyl(1-methyl-1H-imidazol-2-yl)methyl]-1,3-thiazole-4-carboxamide
• IUPAC Traditional name: 2-benzyl-N-[cyclopropyl(1-methylimidazol-2-yl)methyl]-1,3-thiazole-4-carboxamide
• Synonyms: 2-benzyl-N-[cyclopropyl(1-methyl-1H-imidazol-2-yl)methyl]-1,3-thiazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.0803995
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.4385378
• LogD (pH = 7.4): 2.9301193
• Log P: 2.944989
• Molar Refractivity: 97.5105 cm^3
• Polarizability: 37.116547 Å^3
• Polar Surface Area: 59.81 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: 1.96
• LOG S: -3.44
• Polar Surface Area: 59.81 Å^2
• Rotatable Bonds: 6