1-[3-(2-methyl-1,3-thiazol-4-yl)-5-[(pyridin-4-ylsulfanyl)methyl]-1H-1,2,4-triazol-1-yl]butan-2-ol

• ChemBase ID: 775923
• Molecular Formular: C16H19N5OS2
• Molecular Mass: 361.48496
• Monoisotopic Mass: 361.10310225
• SMILES: c1(nc(n(n1)CC(O)CC)CSc1ccncc1)c1nc(sc1)C
• Canonical SMILES: CCC(Cn1nc(nc1CSc1ccncc1)c1csc(n1)C)O
• InChI: InChI=1S/C16H19N5OS2/c1-3-12(22)8-21-15(10-24-13-4-6-17-7-5-13)19-16(20-21)14-9-23-11(2)18-14/h4-7,9,12,22H,3,8,10H2,1-2H3
• InChIKey: KEBIEXRAKHOUSG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(2-methyl-1,3-thiazol-4-yl)-5-[(pyridin-4-ylsulfanyl)methyl]-1H-1,2,4-triazol-1-yl]butan-2-ol
• IUPAC Traditional name: 1-[3-(2-methyl-1,3-thiazol-4-yl)-5-[(pyridin-4-ylsulfanyl)methyl]-1,2,4-triazol-1-yl]butan-2-ol
• Synonyms: 1-{3-(2-methyl-1,3-thiazol-4-yl)-5-[(pyridin-4-ylthio)methyl]-1H-1,2,4-triazol-1-yl}butan-2-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.723724
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.285358
• LogD (pH = 7.4): 2.3898485
• Log P: 2.3914034
• Molar Refractivity: 118.748 cm^3
• Polarizability: 37.590492 Å^3
• Polar Surface Area: 76.72 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.66
• LOG S: -3.25
• Polar Surface Area: 76.72 Å^2
• Rotatable Bonds: 7