3-phenyl-1-{[4-(2H-1,2,3,4-tetrazol-5-yl)phenyl]methyl}pyrrolidin-3-ol

• ChemBase ID: 442966
• Molecular Formular: C18H19N5O
• Molecular Mass: 321.37636
• Monoisotopic Mass: 321.15896025
• SMILES: c1(nn[nH]n1)c1ccc(CN2CC(CC2)(c2ccccc2)O)cc1
• Canonical SMILES: OC1(CCN(C1)Cc1ccc(cc1)c1n[nH]nn1)c1ccccc1
• InChI: InChI=1S/C18H19N5O/c24-18(16-4-2-1-3-5-16)10-11-23(13-18)12-14-6-8-15(9-7-14)17-19-21-22-20-17/h1-9,24H,10-13H2,(H,19,20,21,22)
• InChIKey: ZYPBDFSNHNQKAV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-phenyl-1-{[4-(2H-1,2,3,4-tetrazol-5-yl)phenyl]methyl}pyrrolidin-3-ol
• IUPAC Traditional name: 3-phenyl-1-{[4-(2H-1,2,3,4-tetrazol-5-yl)phenyl]methyl}pyrrolidin-3-ol
• Synonyms: 3-phenyl-1-[4-(2H-tetrazol-5-yl)benzyl]pyrrolidin-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.16906
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.64034945
• LogD (pH = 7.4): 0.9164573
• Log P: 1.3296705
• Molar Refractivity: 105.324 cm^3
• Polarizability: 35.870743 Å^3
• Polar Surface Area: 77.93 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.83
• LOG S: -2.1
• Polar Surface Area: 77.93 Å^2
• Rotatable Bonds: 4