5-{4-[3-(4-fluorophenyl)pyrrolidine-1-carbonyl]phenyl}-2-methyl-2H-1,2,3,4-tetrazole

• ChemBase ID: 818632
• Molecular Formular: C19H18FN5O
• Molecular Mass: 351.3775232
• Monoisotopic Mass: 351.14953844
• SMILES: n1c(nnn1C)c1ccc(C(=O)N2CC(c3ccc(cc3)F)CC2)cc1
• Canonical SMILES: Fc1ccc(cc1)C1CCN(C1)C(=O)c1ccc(cc1)c1nnn(n1)C
• InChI: InChI=1S/C19H18FN5O/c1-24-22-18(21-23-24)14-2-4-15(5-3-14)19(26)25-11-10-16(12-25)13-6-8-17(20)9-7-13/h2-9,16H,10-12H2,1H3
• InChIKey: KAEHZMZSNPMHPZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{4-[3-(4-fluorophenyl)pyrrolidine-1-carbonyl]phenyl}-2-methyl-2H-1,2,3,4-tetrazole
• IUPAC Traditional name: 5-{4-[3-(4-fluorophenyl)pyrrolidine-1-carbonyl]phenyl}-2-methyl-1,2,3,4-tetrazole
• Synonyms: 5-(4-{[3-(4-fluorophenyl)-1-pyrrolidinyl]carbonyl}phenyl)-2-methyl-2H-tetrazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.4971416
• LogD (pH = 7.4): 3.4971416
• Log P: 3.4971416
• Molar Refractivity: 119.832 cm^3
• Polarizability: 36.154858 Å^3
• Polar Surface Area: 63.91 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.14
• LOG S: -3.59
• Polar Surface Area: 63.91 Å^2
• Rotatable Bonds: 3