N-[2-(4-fluorophenyl)-2-(pyrrolidin-1-yl)ethyl]-2-propyl-1,3-thiazole-4-carboxamide

• ChemBase ID: 322048
• Molecular Formular: C19H24FN3OS
• Molecular Mass: 361.4767632
• Monoisotopic Mass: 361.16241162
• SMILES: c1(nc(sc1)CCC)C(=O)NCC(N1CCCC1)c1ccc(cc1)F
• Canonical SMILES: CCCc1scc(n1)C(=O)NCC(c1ccc(cc1)F)N1CCCC1
• InChI: InChI=1S/C19H24FN3OS/c1-2-5-18-22-16(13-25-18)19(24)21-12-17(23-10-3-4-11-23)14-6-8-15(20)9-7-14/h6-9,13,17H,2-5,10-12H2,1H3,(H,21,24)
• InChIKey: VVZDGGRMEUGPND-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(4-fluorophenyl)-2-(pyrrolidin-1-yl)ethyl]-2-propyl-1,3-thiazole-4-carboxamide
• IUPAC Traditional name: N-[2-(4-fluorophenyl)-2-(pyrrolidin-1-yl)ethyl]-2-propyl-1,3-thiazole-4-carboxamide
• Synonyms: N-[2-(4-fluorophenyl)-2-(1-pyrrolidinyl)ethyl]-2-propyl-1,3-thiazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.591998
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7610437
• LogD (pH = 7.4): 3.3808014
• Log P: 3.7117586
• Molar Refractivity: 98.5974 cm^3
• Polarizability: 37.507835 Å^3
• Polar Surface Area: 45.23 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: 2.51
• LOG S: -3.98
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 7