2-{3-[4-(pyrimidin-5-yl)-1H-1,2,3-triazol-1-yl]propyl}-1,3-benzothiazole

• ChemBase ID: 542828
• Molecular Formular: C16H14N6S
• Molecular Mass: 322.38756
• Monoisotopic Mass: 322.10006548
• SMILES: c1(nnn(c1)CCCc1nc2c(s1)cccc2)c1cncnc1
• Canonical SMILES: c1ncc(cn1)c1nnn(c1)CCCc1nc2c(s1)cccc2
• InChI: InChI=1S/C16H14N6S/c1-2-5-15-13(4-1)19-16(23-15)6-3-7-22-10-14(20-21-22)12-8-17-11-18-9-12/h1-2,4-5,8-11H,3,6-7H2
• InChIKey: RFPYRXGPMAZPHG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{3-[4-(pyrimidin-5-yl)-1H-1,2,3-triazol-1-yl]propyl}-1,3-benzothiazole
• IUPAC Traditional name: 2-{3-[4-(pyrimidin-5-yl)-1,2,3-triazol-1-yl]propyl}-1,3-benzothiazole
• Synonyms: 2-[3-(4-pyrimidin-5-yl-1H-1,2,3-triazol-1-yl)propyl]-1,3-benzothiazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.592443
• LogD (pH = 7.4): 2.5933235
• Log P: 2.593335
• Molar Refractivity: 99.2116 cm^3
• Polarizability: 35.686108 Å^3
• Polar Surface Area: 69.38 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: 1.73
• LOG S: -3.03
• Polar Surface Area: 69.38 Å^2
• Rotatable Bonds: 5