2-[1-(5-chlorothiophene-2-carbonyl)pyrrolidin-2-yl]-5-fluoro-1H-1,3-benzodiazole

• ChemBase ID: 860231
• Molecular Formular: C16H13ClFN3OS
• Molecular Mass: 349.8103232
• Monoisotopic Mass: 349.04518895
• SMILES: c1(nc2c([nH]1)ccc(c2)F)C1N(C(=O)c2sc(cc2)Cl)CCC1
• Canonical SMILES: Clc1ccc(s1)C(=O)N1CCCC1c1[nH]c2c(n1)cc(cc2)F
• InChI: InChI=1S/C16H13ClFN3OS/c17-14-6-5-13(23-14)16(22)21-7-1-2-12(21)15-19-10-4-3-9(18)8-11(10)20-15/h3-6,8,12H,1-2,7H2,(H,19,20)
• InChIKey: QPXSMGQXFQYBAY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[1-(5-chlorothiophene-2-carbonyl)pyrrolidin-2-yl]-5-fluoro-1H-1,3-benzodiazole
• IUPAC Traditional name: 2-[1-(5-chlorothiophene-2-carbonyl)pyrrolidin-2-yl]-5-fluoro-1H-1,3-benzodiazole
• Synonyms: 2-{1-[(5-chloro-2-thienyl)carbonyl]-2-pyrrolidinyl}-5-fluoro-1H-benzimidazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.466985
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.68935
• LogD (pH = 7.4): 3.7969043
• Log P: 3.7985137
• Molar Refractivity: 86.1372 cm^3
• Polarizability: 34.0162 Å^3
• Polar Surface Area: 48.99 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.1
• LOG S: -4.4
• Polar Surface Area: 48.99 Å^2
• Rotatable Bonds: 2