2-{5-[2-(methylsulfanyl)ethyl]-3-(oxan-4-yl)-1H-1,2,4-triazol-1-yl}-1H-1,3-benzodiazole

• ChemBase ID: 714619
• Molecular Formular: C17H21N5OS
• Molecular Mass: 343.44654
• Monoisotopic Mass: 343.14668132
• SMILES: n1(c2nc3c([nH]2)cccc3)nc(nc1CCSC)C1CCOCC1
• Canonical SMILES: CSCCc1nc(nn1c1nc2c([nH]1)cccc2)C1CCOCC1
• InChI: InChI=1S/C17H21N5OS/c1-24-11-8-15-20-16(12-6-9-23-10-7-12)21-22(15)17-18-13-4-2-3-5-14(13)19-17/h2-5,12H,6-11H2,1H3,(H,18,19)
• InChIKey: BDOONCKGHGLNBC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{5-[2-(methylsulfanyl)ethyl]-3-(oxan-4-yl)-1H-1,2,4-triazol-1-yl}-1H-1,3-benzodiazole
• IUPAC Traditional name: 2-{5-[2-(methylsulfanyl)ethyl]-3-(oxan-4-yl)-1,2,4-triazol-1-yl}-1H-1,3-benzodiazole
• Synonyms: 2-[5-[2-(methylthio)ethyl]-3-(tetrahydro-2H-pyran-4-yl)-1H-1,2,4-triazol-1-yl]-1H-benzimidazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.19702
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.2892048
• LogD (pH = 7.4): 3.3346395
• Log P: 3.3352537
• Molar Refractivity: 96.8746 cm^3
• Polarizability: 37.758022 Å^3
• Polar Surface Area: 68.62 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.85
• LOG S: -4.14
• Polar Surface Area: 68.62 Å^2
• Rotatable Bonds: 5