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

• ChemBase编号: 442832
• 分子式: C21H27N5O2
• 平均质量: 381.47138
• 单一同位素质量: 381.21647513
• SMILES: c1(c(nn(c1)C)c1cc2c(OCCO2)cc1)CN(CCc1c([nH]nc1C)C)C
• Canonical SMILES: CN(Cc1cn(nc1c1ccc2c(c1)OCCO2)C)CCc1c(C)n[nH]c1C
• InChI: InChI=1S/C21H27N5O2/c1-14-18(15(2)23-22-14)7-8-25(3)12-17-13-26(4)24-21(17)16-5-6-19-20(11-16)28-10-9-27-19/h5-6,11,13H,7-10,12H2,1-4H3,(H,22,23)
• InChIKey: FZGICGVYIXVBBA-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-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]methylamine
• IUPAC传统名: {[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methylpyrazol-4-yl]methyl}[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]methylamine
• 别名: N-{[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methyl-1H-pyrazol-4-yl]methyl}-2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-methylethanamine

理论计算性质

JChem

• Acid pKa: 16.27858
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.71320075
• LogD (pH = 7.4): 0.83055586
• Log P: 2.5369606
• 摩尔折射率: 122.0219 cm^3
• 极化性: 42.889103 Å^3
• 极化表面积: 68.2 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.25
• LOG S: -3.89
• 极化表面积: 68.2 Å^2
• 可自由旋转的化学键: 6