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

• ChemBase编号: 417347
• 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(Cc1n[nH]c(c1)CCC)C
• Canonical SMILES: CCCc1[nH]nc(c1)CN(Cc1cn(nc1c1ccc2c(c1)OCCO2)C)C
• InChI: InChI=1S/C21H27N5O2/c1-4-5-17-11-18(23-22-17)14-25(2)12-16-13-26(3)24-21(16)15-6-7-19-20(10-15)28-9-8-27-19/h6-7,10-11,13H,4-5,8-9,12,14H2,1-3H3,(H,22,23)
• InChIKey: WCZAUHOAQLPBHZ-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}(methyl)[(5-propyl-1H-pyrazol-3-yl)methyl]amine
• IUPAC传统名: {[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methylpyrazol-4-yl]methyl}(methyl)[(5-propyl-1H-pyrazol-3-yl)methyl]amine
• 别名: 1-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methyl-1H-pyrazol-4-yl]-N-methyl-N-[(5-propyl-1H-pyrazol-3-yl)methyl]methanamine

理论计算性质

JChem

• Acid pKa: 14.405374
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6385435
• LogD (pH = 7.4): 3.0146747
• Log P: 3.1654923
• 摩尔折射率: 121.2782 cm^3
• 极化性: 43.046124 Å^3
• 极化表面积: 68.2 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.04
• LOG S: -4.42
• 极化表面积: 68.2 Å^2
• 可自由旋转的化学键: 5