{[3-(2H-1,3-benzodioxol-5-yl)-1H-pyrazol-4-yl]methyl}[(2-methyl-1,2,3,4-tetrahydroisoquinolin-3-yl)methyl]amine

• ChemBase编号: 429240
• 分子式: C22H24N4O2
• 平均质量: 376.45156
• 单一同位素质量: 376.18992603
• SMILES: c1(c(c[nH]n1)CNCC1N(Cc2c(C1)cccc2)C)c1cc2c(OCO2)cc1
• Canonical SMILES: CN1Cc2ccccc2CC1CNCc1c[nH]nc1c1ccc2c(c1)OCO2
• InChI: InChI=1S/C22H24N4O2/c1-26-13-17-5-3-2-4-15(17)8-19(26)12-23-10-18-11-24-25-22(18)16-6-7-20-21(9-16)28-14-27-20/h2-7,9,11,19,23H,8,10,12-14H2,1H3,(H,24,25)
• InChIKey: JLWCKEKBWBREMI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[3-(2H-1,3-benzodioxol-5-yl)-1H-pyrazol-4-yl]methyl}[(2-methyl-1,2,3,4-tetrahydroisoquinolin-3-yl)methyl]amine
• IUPAC传统名: {[3-(2H-1,3-benzodioxol-5-yl)-1H-pyrazol-4-yl]methyl}[(2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)methyl]amine
• 别名: 1-[3-(1,3-benzodioxol-5-yl)-1H-pyrazol-4-yl]-N-[(2-methyl-1,2,3,4-tetrahydro-3-isoquinolinyl)methyl]methanamine

理论计算性质

JChem

• Acid pKa: 14.4797325
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.4946389
• LogD (pH = 7.4): 1.2763678
• Log P: 3.334861
• 摩尔折射率: 109.136 cm^3
• 极化性: 43.453583 Å^3
• 极化表面积: 62.41 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: 5
• 质子供体: 2
• Log P: 3.21
• LOG S: -2.33
• 极化表面积: 62.41 Å^2
• 可自由旋转的化学键: 5