1-({4-[2-(thiophen-2-yl)azetidine-1-carbonyl]phenyl}methyl)-1H-1,2,3,4-tetrazole

• ChemBase ID: 817971
• Molecular Formular: C16H15N5OS
• Molecular Mass: 325.3882
• Monoisotopic Mass: 325.09973113
• SMILES: N1(C(=O)c2ccc(Cn3nnnc3)cc2)C(c2sccc2)CC1
• Canonical SMILES: O=C(N1CCC1c1cccs1)c1ccc(cc1)Cn1cnnn1
• InChI: InChI=1S/C16H15N5OS/c22-16(21-8-7-14(21)15-2-1-9-23-15)13-5-3-12(4-6-13)10-20-11-17-18-19-20/h1-6,9,11,14H,7-8,10H2
• InChIKey: DSPWWAHYKWNAPO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-({4-[2-(thiophen-2-yl)azetidine-1-carbonyl]phenyl}methyl)-1H-1,2,3,4-tetrazole
• IUPAC Traditional name: 1-({4-[2-(thiophen-2-yl)azetidine-1-carbonyl]phenyl}methyl)-1,2,3,4-tetrazole
• Synonyms: 1-(4-{[2-(2-thienyl)azetidin-1-yl]carbonyl}benzyl)-1H-tetrazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.9607334
• LogD (pH = 7.4): 1.9607337
• Log P: 1.9607337
• Molar Refractivity: 101.0881 cm^3
• Polarizability: 32.658253 Å^3
• Polar Surface Area: 63.91 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.79
• LOG S: -2.25
• Polar Surface Area: 63.91 Å^2
• Rotatable Bonds: 4