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

• ChemBase编号: 349473
• 分子式: C18H16FN7O
• 平均质量: 365.3643432
• 单一同位素质量: 365.14003639
• SMILES: c1(nc(on1)CN(Cc1cn(nc1)c1ccc(cc1)F)C)c1nccnc1
• Canonical SMILES: CN(Cc1onc(n1)c1cnccn1)Cc1cnn(c1)c1ccc(cc1)F
• InChI: InChI=1S/C18H16FN7O/c1-25(12-17-23-18(24-27-17)16-9-20-6-7-21-16)10-13-8-22-26(11-13)15-4-2-14(19)3-5-15/h2-9,11H,10,12H2,1H3
• InChIKey: BNIHZTUHDHJLCO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.2425044
• LogD (pH = 7.4): 2.0065293
• Log P: 2.034036
• 摩尔折射率: 108.4598 cm^3
• 极化性: 37.332016 Å^3
• 极化表面积: 85.76 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: 0
• Log P: 1.42
• LOG S: -2.46
• 极化表面积: 85.76 Å^2
• 可自由旋转的化学键: 6