2-{1-[3-(1H-1,2,3,4-tetrazol-1-yl)propyl]pyrrolidin-2-yl}-1,3-benzothiazole

• ChemBase ID: 845541
• Molecular Formular: C15H18N6S
• Molecular Mass: 314.40862
• Monoisotopic Mass: 314.13136561
• SMILES: c1(nc2c(s1)cccc2)C1N(CCCn2nnnc2)CCC1
• Canonical SMILES: n1nnn(c1)CCCN1CCCC1c1nc2c(s1)cccc2
• InChI: InChI=1S/C15H18N6S/c1-2-7-14-12(5-1)17-15(22-14)13-6-3-8-20(13)9-4-10-21-11-16-18-19-21/h1-2,5,7,11,13H,3-4,6,8-10H2
• InChIKey: CNQOIQSOYUKEDC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{1-[3-(1H-1,2,3,4-tetrazol-1-yl)propyl]pyrrolidin-2-yl}-1,3-benzothiazole
• IUPAC Traditional name: 2-{1-[3-(1,2,3,4-tetrazol-1-yl)propyl]pyrrolidin-2-yl}-1,3-benzothiazole
• Synonyms: 2-{1-[3-(1H-tetrazol-1-yl)propyl]-2-pyrrolidinyl}-1,3-benzothiazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.6773166
• LogD (pH = 7.4): 1.0965623
• Log P: 1.9869353
• Molar Refractivity: 98.7157 cm^3
• Polarizability: 33.88872 Å^3
• Polar Surface Area: 59.73 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.23
• LOG S: -2.39
• Polar Surface Area: 59.73 Å^2
• Rotatable Bonds: 5