5-methyl-1-{3-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]propyl}-1H-1,2,3,4-tetrazole

• ChemBase ID: 696708
• Molecular Formular: C17H21N7O
• Molecular Mass: 339.39494
• Monoisotopic Mass: 339.18075833
• SMILES: n1c(onc1c1ccccc1)C1N(CCCn2nnnc2C)CCC1
• Canonical SMILES: Cc1nnnn1CCCN1CCCC1c1onc(n1)c1ccccc1
• InChI: InChI=1S/C17H21N7O/c1-13-19-21-22-24(13)12-6-11-23-10-5-9-15(23)17-18-16(20-25-17)14-7-3-2-4-8-14/h2-4,7-8,15H,5-6,9-12H2,1H3
• InChIKey: JQKSVQRTLVUXTR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-1-{3-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]propyl}-1H-1,2,3,4-tetrazole
• IUPAC Traditional name: 5-methyl-1-{3-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]propyl}-1,2,3,4-tetrazole
• Synonyms: 5-methyl-1-{3-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)-1-pyrrolidinyl]propyl}-1H-tetrazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -0.10780732
• LogD (pH = 7.4): 1.6395391
• Log P: 2.2164686
• Molar Refractivity: 118.1129 cm^3
• Polarizability: 35.754547 Å^3
• Polar Surface Area: 85.76 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 1.84
• LOG S: -2.24
• Polar Surface Area: 85.76 Å^2
• Rotatable Bonds: 6