1-[(2,5-difluorophenyl)methyl]-N-[3-(1H-1,2,3,4-tetrazol-1-yl)phenyl]pyrrolidine-2-carboxamide

• ChemBase ID: 845306
• Molecular Formular: C19H18F2N6O
• Molecular Mass: 384.3826264
• Monoisotopic Mass: 384.15101567
• SMILES: n1(nnnc1)c1cc(NC(=O)C2N(Cc3c(ccc(c3)F)F)CCC2)ccc1
• Canonical SMILES: O=C(C1CCCN1Cc1cc(F)ccc1F)Nc1cccc(c1)n1cnnn1
• InChI: InChI=1S/C19H18F2N6O/c20-14-6-7-17(21)13(9-14)11-26-8-2-5-18(26)19(28)23-15-3-1-4-16(10-15)27-12-22-24-25-27/h1,3-4,6-7,9-10,12,18H,2,5,8,11H2,(H,23,28)
• InChIKey: YRRSKZWEXDKEGQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2,5-difluorophenyl)methyl]-N-[3-(1H-1,2,3,4-tetrazol-1-yl)phenyl]pyrrolidine-2-carboxamide
• IUPAC Traditional name: 1-[(2,5-difluorophenyl)methyl]-N-[3-(1,2,3,4-tetrazol-1-yl)phenyl]pyrrolidine-2-carboxamide
• Synonyms: 1-(2,5-difluorobenzyl)-N-[3-(1H-tetrazol-1-yl)phenyl]prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.142628
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.9328578
• LogD (pH = 7.4): 2.7366753
• Log P: 2.7675097
• Molar Refractivity: 103.6166 cm^3
• Polarizability: 37.675484 Å^3
• Polar Surface Area: 75.94 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 3.54
• LOG S: -3.9
• Polar Surface Area: 75.94 Å^2
• Rotatable Bonds: 5