{[3-(1-benzofuran-2-yl)-1H-pyrazol-4-yl]methyl}[1-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]amine

• ChemBase编号: 455760
• 分子式: C22H19N5O2
• 平均质量: 385.41856
• 单一同位素质量: 385.15387487
• SMILES: n1c(onc1c1ccccc1)C(NCc1c(c2oc3c(c2)cccc3)n[nH]c1)C
• Canonical SMILES: CC(c1onc(n1)c1ccccc1)NCc1c[nH]nc1c1cc2c(o1)cccc2
• InChI: InChI=1S/C22H19N5O2/c1-14(22-25-21(27-29-22)15-7-3-2-4-8-15)23-12-17-13-24-26-20(17)19-11-16-9-5-6-10-18(16)28-19/h2-11,13-14,23H,12H2,1H3,(H,24,26)
• InChIKey: VUHYEQPWXWHVKU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[3-(1-benzofuran-2-yl)-1H-pyrazol-4-yl]methyl}[1-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]amine
• IUPAC传统名: {[3-(1-benzofuran-2-yl)-1H-pyrazol-4-yl]methyl}[1-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]amine
• 别名: N-{[3-(1-benzofuran-2-yl)-1H-pyrazol-4-yl]methyl}-1-(3-phenyl-1,2,4-oxadiazol-5-yl)ethanamine

理论计算性质

JChem

• Acid pKa: 12.623451
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.2189066
• LogD (pH = 7.4): 4.4821553
• Log P: 4.5918245
• 摩尔折射率: 120.9369 cm^3
• 极化性: 44.54856 Å^3
• 极化表面积: 92.77 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: 6
• 质子供体: 2
• Log P: 3.09
• LOG S: -4.7
• 极化表面积: 92.77 Å^2
• 可自由旋转的化学键: 6