N-[1-(1H-imidazol-1-yl)-3,3-dimethylbutan-2-yl]-3-(4-methyl-1,3-thiazol-5-yl)propanamide

• ChemBase ID: 455898
• Molecular Formular: C16H24N4OS
• Molecular Mass: 320.45296
• Monoisotopic Mass: 320.16708241
• SMILES: n1c(c(sc1)CCC(=O)NC(Cn1cncc1)C(C)(C)C)C
• Canonical SMILES: O=C(NC(C(C)(C)C)Cn1cncc1)CCc1scnc1C
• InChI: InChI=1S/C16H24N4OS/c1-12-13(22-11-18-12)5-6-15(21)19-14(16(2,3)4)9-20-8-7-17-10-20/h7-8,10-11,14H,5-6,9H2,1-4H3,(H,19,21)
• InChIKey: GPIPKVHMJQGWHW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(1H-imidazol-1-yl)-3,3-dimethylbutan-2-yl]-3-(4-methyl-1,3-thiazol-5-yl)propanamide
• IUPAC Traditional name: N-[1-(imidazol-1-yl)-3,3-dimethylbutan-2-yl]-3-(4-methyl-1,3-thiazol-5-yl)propanamide
• Synonyms: N-[1-(1H-imidazol-1-ylmethyl)-2,2-dimethylpropyl]-3-(4-methyl-1,3-thiazol-5-yl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.281867
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4521161
• LogD (pH = 7.4): 1.9168164
• Log P: 1.9838966
• Molar Refractivity: 88.1765 cm^3
• Polarizability: 34.063 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: 1.21
• LOG S: -2.57
• Polar Surface Area: 59.81 Å^2
• Rotatable Bonds: 7