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

• ChemBase编号: 432148
• 分子式: C24H28N4O2
• 平均质量: 404.50472
• 单一同位素质量: 404.22122616
• SMILES: c1(c(nn(c1)C)c1cc2c(OCCO2)cc1)CNCC1N(Cc2c(C1)cccc2)C
• Canonical SMILES: CN1Cc2ccccc2CC1CNCc1cn(nc1c1ccc2c(c1)OCCO2)C
• InChI: InChI=1S/C24H28N4O2/c1-27-15-19-6-4-3-5-17(19)11-21(27)14-25-13-20-16-28(2)26-24(20)18-7-8-22-23(12-18)30-10-9-29-22/h3-8,12,16,21,25H,9-11,13-15H2,1-2H3
• InChIKey: AQICFHGZLXIGPW-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-methyl-1,2,3,4-tetrahydroisoquinolin-3-yl)methyl]amine
• IUPAC传统名: {[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methylpyrazol-4-yl]methyl}[(2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)methyl]amine
• 别名: 1-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methyl-1H-pyrazol-4-yl]-N-[(2-methyl-1,2,3,4-tetrahydro-3-isoquinolinyl)methyl]methanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.47514382
• LogD (pH = 7.4): 1.2992373
• Log P: 3.348436
• 摩尔折射率: 129.5425 cm^3
• 极化性: 47.064003 Å^3
• 极化表面积: 51.55 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.61
• LOG S: -3.84
• 极化表面积: 51.55 Å^2
• 可自由旋转的化学键: 5