2-[3-cyclopentyl-5-(2-methyl-1,3-benzothiazol-6-yl)-1H-1,2,4-triazol-1-yl]ethan-1-ol

• ChemBase ID: 572213
• Molecular Formular: C17H20N4OS
• Molecular Mass: 328.4319
• Monoisotopic Mass: 328.13578228
• SMILES: n1c(n(nc1C1CCCC1)CCO)c1cc2sc(nc2cc1)C
• Canonical SMILES: OCCn1nc(nc1c1ccc2c(c1)sc(n2)C)C1CCCC1
• InChI: InChI=1S/C17H20N4OS/c1-11-18-14-7-6-13(10-15(14)23-11)17-19-16(12-4-2-3-5-12)20-21(17)8-9-22/h6-7,10,12,22H,2-5,8-9H2,1H3
• InChIKey: FAWXABNWPMHIGZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-cyclopentyl-5-(2-methyl-1,3-benzothiazol-6-yl)-1H-1,2,4-triazol-1-yl]ethan-1-ol
• IUPAC Traditional name: 2-[3-cyclopentyl-5-(2-methyl-1,3-benzothiazol-6-yl)-1,2,4-triazol-1-yl]ethanol
• Synonyms: 2-[3-cyclopentyl-5-(2-methyl-1,3-benzothiazol-6-yl)-1H-1,2,4-triazol-1-yl]ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.384863
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.4006026
• LogD (pH = 7.4): 3.401312
• Log P: 3.4013212
• Molar Refractivity: 112.2664 cm^3
• Polarizability: 36.19353 Å^3
• Polar Surface Area: 63.83 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.89
• LOG S: -4.06
• Polar Surface Area: 63.83 Å^2
• Rotatable Bonds: 4