1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-({[2-(pyrrolidin-1-yl)ethyl]sulfanyl}methyl)-1H-1,2,4-triazole

• ChemBase ID: 317093
• Molecular Formular: C17H22N4O2S
• Molecular Mass: 346.44718
• Monoisotopic Mass: 346.14634696
• SMILES: n1(c(ncn1)CSCCN1CCCC1)c1cc2c(OCCO2)cc1
• Canonical SMILES: C(CN1CCCC1)SCc1ncnn1c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C17H22N4O2S/c1-2-6-20(5-1)7-10-24-12-17-18-13-19-21(17)14-3-4-15-16(11-14)23-9-8-22-15/h3-4,11,13H,1-2,5-10,12H2
• InChIKey: SFJKZPBVWKJDEE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-({[2-(pyrrolidin-1-yl)ethyl]sulfanyl}methyl)-1H-1,2,4-triazole
• IUPAC Traditional name: 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-({[2-(pyrrolidin-1-yl)ethyl]sulfanyl}methyl)-1,2,4-triazole
• Synonyms: 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-{[(2-pyrrolidin-1-ylethyl)thio]methyl}-1H-1,2,4-triazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -1.4578143
• LogD (pH = 7.4): 0.08987897
• Log P: 1.7870731
• Molar Refractivity: 97.2354 cm^3
• Polarizability: 37.578632 Å^3
• Polar Surface Area: 52.41 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.93
• LOG S: -3.22
• Polar Surface Area: 52.41 Å^2
• Rotatable Bonds: 6