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

• ChemBase编号: 404086
• 分子式: C15H16FN5O2
• 平均质量: 317.3182432
• 单一同位素质量: 317.128803
• SMILES: c1(nonc1C)OCCNCc1c(n[nH]c1)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)c1n[nH]cc1CNCCOc1nonc1C
• InChI: InChI=1S/C15H16FN5O2/c1-10-15(21-23-20-10)22-7-6-17-8-12-9-18-19-14(12)11-2-4-13(16)5-3-11/h2-5,9,17H,6-8H2,1H3,(H,18,19)
• InChIKey: SBTNZHMQDJHVJR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.503591
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.0326556
• LogD (pH = 7.4): 0.48767793
• Log P: 1.9702789
• 摩尔折射率: 83.8018 cm^3
• 极化性: 31.966368 Å^3
• 极化表面积: 88.86 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: 2.93
• LOG S: -3.0
• 极化表面积: 88.86 Å^2
• 可自由旋转的化学键: 7