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

• ChemBase ID: 787696
• Molecular Formular: C16H16N6OS
• Molecular Mass: 340.40284
• Monoisotopic Mass: 340.11063016
• SMILES: N1(C(=O)c2ccc(Cn3nnnc3)cc2)C(c2nccs2)CCC1
• Canonical SMILES: O=C(N1CCCC1c1nccs1)c1ccc(cc1)Cn1cnnn1
• InChI: InChI=1S/C16H16N6OS/c23-16(22-8-1-2-14(22)15-17-7-9-24-15)13-5-3-12(4-6-13)10-21-11-18-19-20-21/h3-7,9,11,14H,1-2,8,10H2
• InChIKey: ZJAYQQWXQIMJSY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-({4-[2-(1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]phenyl}methyl)-1H-1,2,3,4-tetrazole
• IUPAC Traditional name: 1-({4-[2-(1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]phenyl}methyl)-1,2,3,4-tetrazole
• Synonyms: 1-(4-{[2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]carbonyl}benzyl)-1H-tetrazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.4491982
• LogD (pH = 7.4): 1.4493613
• Log P: 1.4493634
• Molar Refractivity: 103.4533 cm^3
• Polarizability: 33.649586 Å^3
• Polar Surface Area: 76.8 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.18
• LOG S: -2.69
• Polar Surface Area: 76.8 Å^2
• Rotatable Bonds: 4