5-fluoro-2-{1-[2-(methylsulfanyl)pyridine-3-carbonyl]pyrrolidin-2-yl}-1H-1,3-benzodiazole

• ChemBase ID: 406895
• Molecular Formular: C18H17FN4OS
• Molecular Mass: 356.4171832
• Monoisotopic Mass: 356.1107104
• SMILES: c1(nc2c([nH]1)ccc(c2)F)C1N(C(=O)c2c(nccc2)SC)CCC1
• Canonical SMILES: CSc1ncccc1C(=O)N1CCCC1c1nc2c([nH]1)ccc(c2)F
• InChI: InChI=1S/C18H17FN4OS/c1-25-17-12(4-2-8-20-17)18(24)23-9-3-5-15(23)16-21-13-7-6-11(19)10-14(13)22-16/h2,4,6-8,10,15H,3,5,9H2,1H3,(H,21,22)
• InChIKey: XOLYYGWRYBORHY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-fluoro-2-{1-[2-(methylsulfanyl)pyridine-3-carbonyl]pyrrolidin-2-yl}-1H-1,3-benzodiazole
• IUPAC Traditional name: 5-fluoro-2-{1-[2-(methylsulfanyl)pyridine-3-carbonyl]pyrrolidin-2-yl}-1H-1,3-benzodiazole
• Synonyms: 5-fluoro-2-(1-{[2-(methylthio)-3-pyridinyl]carbonyl}-2-pyrrolidinyl)-1H-benzimidazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.466995
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.0111547
• LogD (pH = 7.4): 3.1189811
• Log P: 3.120594
• Molar Refractivity: 96.1981 cm^3
• Polarizability: 37.369286 Å^3
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.96
• LOG S: -3.47
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 3