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

• ChemBase编号: 534595
• 分子式: C21H23N3O3
• 平均质量: 365.42562
• 单一同位素质量: 365.17394161
• SMILES: c1(c(n[nH]c1)c1cc2c(OCO2)cc1)CN(CCOc1ccc(cc1)C)C
• Canonical SMILES: CN(Cc1c[nH]nc1c1ccc2c(c1)OCO2)CCOc1ccc(cc1)C
• InChI: InChI=1S/C21H23N3O3/c1-15-3-6-18(7-4-15)25-10-9-24(2)13-17-12-22-23-21(17)16-5-8-19-20(11-16)27-14-26-19/h3-8,11-12H,9-10,13-14H2,1-2H3,(H,22,23)
• InChIKey: YCYDSQQWCLLSJE-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}(methyl)[2-(4-methylphenoxy)ethyl]amine
• IUPAC传统名: {[3-(2H-1,3-benzodioxol-5-yl)-1H-pyrazol-4-yl]methyl}(methyl)[2-(4-methylphenoxy)ethyl]amine
• 别名: N-{[3-(1,3-benzodioxol-5-yl)-1H-pyrazol-4-yl]methyl}-N-methyl-2-(4-methylphenoxy)ethanamine

理论计算性质

JChem

• Acid pKa: 14.47762
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0628265
• LogD (pH = 7.4): 2.7890117
• Log P: 4.0326066
• 摩尔折射率: 104.4126 cm^3
• 极化性: 41.480225 Å^3
• 极化表面积: 59.61 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: 5
• 质子供体: 1
• Log P: 3.99
• LOG S: -3.05
• 极化表面积: 59.61 Å^2
• 可自由旋转的化学键: 7