{[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methyl-1H-pyrazol-4-yl]methyl}[2-(1H-1,2,3-triazol-5-ylsulfanyl)ethyl]amine

• ChemBase ID: 332180
• Molecular Formular: C17H20N6O2S
• Molecular Mass: 372.4447
• Monoisotopic Mass: 372.13684491
• SMILES: c1(c(nn(c1)C)c1cc2c(OCCO2)cc1)CNCCSc1[nH]nnc1
• Canonical SMILES: Cn1cc(c(n1)c1ccc2c(c1)OCCO2)CNCCSc1cnn[nH]1
• InChI: InChI=1S/C17H20N6O2S/c1-23-11-13(9-18-4-7-26-16-10-19-22-20-16)17(21-23)12-2-3-14-15(8-12)25-6-5-24-14/h2-3,8,10-11,18H,4-7,9H2,1H3,(H,19,20,22)
• InChIKey: ZQAVFLJINGGNKY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methyl-1H-pyrazol-4-yl]methyl}[2-(1H-1,2,3-triazol-5-ylsulfanyl)ethyl]amine
• IUPAC Traditional name: {[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methylpyrazol-4-yl]methyl}[2-(3H-1,2,3-triazol-4-ylsulfanyl)ethyl]amine
• Synonyms: N-{[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methyl-1H-pyrazol-4-yl]methyl}-2-(1H-1,2,3-triazol-5-ylthio)ethanamine

CALCULATED PROPERTIES

供应商提供(Chembridge)

• LOG S: -3.71
• Polar Surface Area: 89.88 Å^2
• Rotatable Bonds: 7
• H Acceptors: 7
• H Donor: 2
• Log P: 1.65

JChem

• Molar Refractivity: 112.2798 cm^3
• Polarizability: 39.78308 Å^3
• Polar Surface Area: 89.88 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 7.373897
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.295662
• LogD (pH = 7.4): -0.03875356
• Log P: 0.14879619