3-(2-fluorophenyl)-1-{[1,2,3,4]tetrazolo[1,5-a]pyridine-7-carbonyl}pyrrolidine

• ChemBase ID: 598560
• Molecular Formular: C16H14FN5O
• Molecular Mass: 311.3136632
• Monoisotopic Mass: 311.11823831
• SMILES: c12n(nnn1)ccc(C(=O)N1CC(c3c(F)cccc3)CC1)c2
• Canonical SMILES: O=C(c1ccn2c(c1)nnn2)N1CCC(C1)c1ccccc1F
• InChI: InChI=1S/C16H14FN5O/c17-14-4-2-1-3-13(14)12-5-7-21(10-12)16(23)11-6-8-22-15(9-11)18-19-20-22/h1-4,6,8-9,12H,5,7,10H2
• InChIKey: KHINFNXYJXMUPV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-fluorophenyl)-1-{[1,2,3,4]tetrazolo[1,5-a]pyridine-7-carbonyl}pyrrolidine
• IUPAC Traditional name: 3-(2-fluorophenyl)-1-{[1,2,3,4]tetrazolo[1,5-a]pyridine-7-carbonyl}pyrrolidine
• Synonyms: 7-{[3-(2-fluorophenyl)-1-pyrrolidinyl]carbonyl}tetrazolo[1,5-a]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.1482012
• LogD (pH = 7.4): 2.1482012
• Log P: 2.1482012
• Molar Refractivity: 95.3466 cm^3
• Polarizability: 30.322977 Å^3
• Polar Surface Area: 63.39 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.62
• LOG S: -2.0
• Polar Surface Area: 63.39 Å^2
• Rotatable Bonds: 2