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

• ChemBase编号: 571416
• 分子式: C19H17FN6O
• 平均质量: 364.3762832
• 单一同位素质量: 364.14478741
• SMILES: n1c(noc1CCNCc1c(n[nH]c1)c1ccc(cc1)F)c1cnccc1
• Canonical SMILES: Fc1ccc(cc1)c1n[nH]cc1CNCCc1onc(n1)c1cccnc1
• InChI: InChI=1S/C19H17FN6O/c20-16-5-3-13(4-6-16)18-15(12-23-25-18)11-22-9-7-17-24-19(26-27-17)14-2-1-8-21-10-14/h1-6,8,10,12,22H,7,9,11H2,(H,23,25)
• InChIKey: PXAXVGNDVUOGFU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.503604
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.13448395
• LogD (pH = 7.4): 1.3694744
• Log P: 3.0204194
• 摩尔折射率: 110.4833 cm^3
• 极化性: 38.78732 Å^3
• 极化表面积: 92.52 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: 6
• 质子供体: 2
• Log P: 1.51
• LOG S: -2.14
• 极化表面积: 92.52 Å^2
• 可自由旋转的化学键: 7