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

• ChemBase编号: 676612
• 分子式: C19H17FN6O
• 平均质量: 364.3762832
• 单一同位素质量: 364.14478741
• SMILES: n1c(noc1CN(Cc1c(n2nccc2)ccc(c1)F)C)c1ncccc1
• Canonical SMILES: CN(Cc1cc(F)ccc1n1cccn1)Cc1onc(n1)c1ccccn1
• InChI: InChI=1S/C19H17FN6O/c1-25(13-18-23-19(24-27-18)16-5-2-3-8-21-16)12-14-11-15(20)6-7-17(14)26-10-4-9-22-26/h2-11H,12-13H2,1H3
• InChIKey: QPZKFHJLNZDKJL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.022266
• LogD (pH = 7.4): 3.1851048
• Log P: 3.2678032
• 摩尔折射率: 110.6167 cm^3
• 极化性: 38.203083 Å^3
• 极化表面积: 72.87 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: 0
• Log P: 2.81
• LOG S: -3.25
• 极化表面积: 72.87 Å^2
• 可自由旋转的化学键: 6