2-({[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methyl-1H-pyrazol-4-yl]methyl}(methyl)amino)-1-phenylethan-1-ol

• ChemBase编号: 547305
• 分子式: C22H25N3O3
• 平均质量: 379.4522
• 单一同位素质量: 379.18959168
• SMILES: c1(c(nn(c1)C)c1cc2c(OCCO2)cc1)CN(CC(c1ccccc1)O)C
• Canonical SMILES: CN(CC(c1ccccc1)O)Cc1cn(nc1c1ccc2c(c1)OCCO2)C
• InChI: InChI=1S/C22H25N3O3/c1-24(15-19(26)16-6-4-3-5-7-16)13-18-14-25(2)23-22(18)17-8-9-20-21(12-17)28-11-10-27-20/h3-9,12,14,19,26H,10-11,13,15H2,1-2H3
• InChIKey: VVRFJWDBDBBQAN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methyl-1H-pyrazol-4-yl]methyl}(methyl)amino)-1-phenylethan-1-ol
• IUPAC传统名: 2-({[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methylpyrazol-4-yl]methyl}(methyl)amino)-1-phenylethanol
• 别名: 2-[{[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methyl-1H-pyrazol-4-yl]methyl}(methyl)amino]-1-phenylethanol

理论计算性质

JChem

• Acid pKa: 14.111566
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.085622296
• LogD (pH = 7.4): 1.599747
• Log P: 2.9828491
• 摩尔折射率: 119.8008 cm^3
• 极化性: 43.260204 Å^3
• 极化表面积: 59.75 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: 2.89
• LOG S: -3.45
• 极化表面积: 59.75 Å^2
• 可自由旋转的化学键: 6