{[3-(2H-1,3-benzodioxol-5-yl)-1H-pyrazol-4-yl]methyl}(isoquinolin-5-ylmethyl)methylamine

• ChemBase编号: 579117
• 分子式: C22H20N4O2
• 平均质量: 372.4198
• 单一同位素质量: 372.1586259
• SMILES: c1(c(n[nH]c1)c1cc2c(OCO2)cc1)CN(Cc1c2c(cncc2)ccc1)C
• Canonical SMILES: CN(Cc1cccc2c1ccnc2)Cc1c[nH]nc1c1ccc2c(c1)OCO2
• InChI: InChI=1S/C22H20N4O2/c1-26(12-17-4-2-3-16-10-23-8-7-19(16)17)13-18-11-24-25-22(18)15-5-6-20-21(9-15)28-14-27-20/h2-11H,12-14H2,1H3,(H,24,25)
• InChIKey: YOAUANHKRUBNJX-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}(isoquinolin-5-ylmethyl)methylamine
• IUPAC传统名: {[3-(2H-1,3-benzodioxol-5-yl)-1H-pyrazol-4-yl]methyl}(isoquinolin-5-ylmethyl)methylamine
• 别名: 1-[3-(1,3-benzodioxol-5-yl)-1H-pyrazol-4-yl]-N-(5-isoquinolinylmethyl)-N-methylmethanamine

理论计算性质

JChem

• Acid pKa: 14.477517
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.1151858
• LogD (pH = 7.4): 1.8027409
• Log P: 3.3714132
• 摩尔折射率: 107.7251 cm^3
• 极化性: 43.855663 Å^3
• 极化表面积: 63.27 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: 1
• Log P: 2.89
• LOG S: -2.62
• 极化表面积: 63.27 Å^2
• 可自由旋转的化学键: 5