{[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编号: 332180
• 分子式: C17H20N6O2S
• 平均质量: 372.4447
• 单一同位素质量: 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

名称和登记号

名称

• IUPAC标准名: {[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传统名: {[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methylpyrazol-4-yl]methyl}[2-(3H-1,2,3-triazol-4-ylsulfanyl)ethyl]amine
• 别名: 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

理论计算性质

Provided by Chembridge

• LOG S: -3.71
• 极化表面积: 89.88 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 7
• 质子供体: 2
• Log P: 1.65

JChem

• 摩尔折射率: 112.2798 cm^3
• 极化性: 39.78308 Å^3
• 极化表面积: 89.88 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 7.373897
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.295662
• LogD (pH = 7.4): -0.03875356
• Log P: 0.14879619