2-{1-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]pyrrolidin-2-yl}-5-fluoro-1H-1,3-benzodiazole

• ChemBase ID: 671035
• Molecular Formular: C18H21FN4S
• Molecular Mass: 344.4495432
• Monoisotopic Mass: 344.14709591
• SMILES: c1(nc2c([nH]1)ccc(c2)F)C1N(Cc2sc(nc2CC)C)CCC1
• Canonical SMILES: CCc1nc(sc1CN1CCCC1c1nc2c([nH]1)ccc(c2)F)C
• InChI: InChI=1S/C18H21FN4S/c1-3-13-17(24-11(2)20-13)10-23-8-4-5-16(23)18-21-14-7-6-12(19)9-15(14)22-18/h6-7,9,16H,3-5,8,10H2,1-2H3,(H,21,22)
• InChIKey: NNKGRGXFQRNOMG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{1-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]pyrrolidin-2-yl}-5-fluoro-1H-1,3-benzodiazole
• IUPAC Traditional name: 2-{1-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]pyrrolidin-2-yl}-5-fluoro-1H-1,3-benzodiazole
• Synonyms: 2-{1-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]-2-pyrrolidinyl}-5-fluoro-1H-benzimidazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.47728
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7108427
• LogD (pH = 7.4): 3.2517536
• Log P: 3.505199
• Molar Refractivity: 93.6051 cm^3
• Polarizability: 37.022575 Å^3
• Polar Surface Area: 44.81 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.22
• LOG S: -3.45
• Polar Surface Area: 44.81 Å^2
• Rotatable Bonds: 4