[2-(diethylamino)ethyl]({[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methyl-1H-pyrazol-4-yl]methyl})methylamine

• ChemBase编号: 417166
• 分子式: C20H30N4O2
• 平均质量: 358.4778
• 单一同位素质量: 358.23687622
• SMILES: c1(c(nn(c1)C)c1cc2c(OCCO2)cc1)CN(CCN(CC)CC)C
• Canonical SMILES: CCN(CCN(Cc1cn(nc1c1ccc2c(c1)OCCO2)C)C)CC
• InChI: InChI=1S/C20H30N4O2/c1-5-24(6-2)10-9-22(3)14-17-15-23(4)21-20(17)16-7-8-18-19(13-16)26-12-11-25-18/h7-8,13,15H,5-6,9-12,14H2,1-4H3
• InChIKey: KKGBFILEMKMMQU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [2-(diethylamino)ethyl]({[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methyl-1H-pyrazol-4-yl]methyl})methylamine
• IUPAC传统名: [2-(diethylamino)ethyl]({[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methylpyrazol-4-yl]methyl})methylamine
• 别名: N-{[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methyl-1H-pyrazol-4-yl]methyl}-N',N'-diethyl-N-methyl-1,2-ethanediamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.98915875
• LogD (pH = 7.4): 0.3304338
• Log P: 2.6209712
• 摩尔折射率: 116.742 cm^3
• 极化性: 41.951664 Å^3
• 极化表面积: 42.76 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.75
• LOG S: -3.15
• 极化表面积: 42.76 Å^2
• 可自由旋转的化学键: 8