2-[5-(4-fluorophenyl)-2H-1,2,3,4-tetrazol-2-yl]-1-[2-(pyridin-2-yl)pyrrolidin-1-yl]ethan-1-one

• ChemBase ID: 860930
• Molecular Formular: C18H17FN6O
• Molecular Mass: 352.3655832
• Monoisotopic Mass: 352.14478741
• SMILES: n1(nc(nn1)c1ccc(cc1)F)CC(=O)N1C(c2ncccc2)CCC1
• Canonical SMILES: Fc1ccc(cc1)c1nnn(n1)CC(=O)N1CCCC1c1ccccn1
• InChI: InChI=1S/C18H17FN6O/c19-14-8-6-13(7-9-14)18-21-23-25(22-18)12-17(26)24-11-3-5-16(24)15-4-1-2-10-20-15/h1-2,4,6-10,16H,3,5,11-12H2
• InChIKey: ZGTOKZFJODODPW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[5-(4-fluorophenyl)-2H-1,2,3,4-tetrazol-2-yl]-1-[2-(pyridin-2-yl)pyrrolidin-1-yl]ethan-1-one
• IUPAC Traditional name: 2-[5-(4-fluorophenyl)-1,2,3,4-tetrazol-2-yl]-1-[2-(pyridin-2-yl)pyrrolidin-1-yl]ethanone
• Synonyms: 2-(1-{[5-(4-fluorophenyl)-2H-tetrazol-2-yl]acetyl}-2-pyrrolidinyl)pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.7252288
• LogD (pH = 7.4): 2.7394
• Log P: 2.7395837
• Molar Refractivity: 115.7726 cm^3
• Polarizability: 35.568707 Å^3
• Polar Surface Area: 76.8 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.84
• LOG S: -2.04
• Polar Surface Area: 76.8 Å^2
• Rotatable Bonds: 4