5-(4-chloro-1H-pyrazol-3-yl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[2-(methylsulfanyl)ethyl]-1H-1,2,4-triazole

• ChemBase ID: 768643
• Molecular Formular: C16H16ClN5O2S
• Molecular Mass: 377.84854
• Monoisotopic Mass: 377.07132346
• SMILES: c1(n(nc(n1)CCSC)c1cc2c(OCCO2)cc1)c1c(c[nH]n1)Cl
• Canonical SMILES: CSCCc1nn(c(n1)c1n[nH]cc1Cl)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C16H16ClN5O2S/c1-25-7-4-14-19-16(15-11(17)9-18-20-15)22(21-14)10-2-3-12-13(8-10)24-6-5-23-12/h2-3,8-9H,4-7H2,1H3,(H,18,20)
• InChIKey: UFXSRPQPDGYIRN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(4-chloro-1H-pyrazol-3-yl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[2-(methylsulfanyl)ethyl]-1H-1,2,4-triazole
• IUPAC Traditional name: 5-(4-chloro-1H-pyrazol-3-yl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[2-(methylsulfanyl)ethyl]-1,2,4-triazole
• Synonyms: 5-(4-chloro-1H-pyrazol-3-yl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[2-(methylthio)ethyl]-1H-1,2,4-triazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.29696
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.5527835
• LogD (pH = 7.4): 3.5527806
• Log P: 3.552786
• Molar Refractivity: 109.4786 cm^3
• Polarizability: 38.36285 Å^3
• Polar Surface Area: 77.85 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.97
• LOG S: -4.49
• Polar Surface Area: 77.85 Å^2
• Rotatable Bonds: 5