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

• ChemBase编号: 499462
• 分子式: C20H18N6O3
• 平均质量: 390.39532
• 单一同位素质量: 390.14403847
• SMILES: n1c(noc1CN(Cc1c(n[nH]c1)c1cc2c(OCO2)cc1)C)c1cnccc1
• Canonical SMILES: CN(Cc1c[nH]nc1c1ccc2c(c1)OCO2)Cc1onc(n1)c1cccnc1
• InChI: InChI=1S/C20H18N6O3/c1-26(11-18-23-20(25-29-18)14-3-2-6-21-8-14)10-15-9-22-24-19(15)13-4-5-16-17(7-13)28-12-27-16/h2-9H,10-12H2,1H3,(H,22,24)
• InChIKey: IFBFMUZSFZXZTK-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){[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]methyl}amine
• IUPAC传统名: {[3-(2H-1,3-benzodioxol-5-yl)-1H-pyrazol-4-yl]methyl}(methyl){[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]methyl}amine
• 别名: 1-[3-(1,3-benzodioxol-5-yl)-1H-pyrazol-4-yl]-N-methyl-N-{[3-(3-pyridinyl)-1,2,4-oxadiazol-5-yl]methyl}methanamine

理论计算性质

JChem

• Acid pKa: 14.477492
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.3300931
• LogD (pH = 7.4): 2.6512964
• Log P: 2.7777226
• 摩尔折射率: 116.6291 cm^3
• 极化性: 41.679966 Å^3
• 极化表面积: 102.19 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 1
• Log P: 1.26
• LOG S: -2.11
• 极化表面积: 102.19 Å^2
• 可自由旋转的化学键: 6