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

• ChemBase编号: 404543
• 分子式: C18H16FN5OS
• 平均质量: 369.4159432
• 单一同位素质量: 369.10595938
• SMILES: c1(nc(on1)CN(Cc1cn(nc1)c1ccc(cc1)F)C)c1sccc1
• Canonical SMILES: CN(Cc1onc(n1)c1cccs1)Cc1cnn(c1)c1ccc(cc1)F
• InChI: InChI=1S/C18H16FN5OS/c1-23(12-17-21-18(22-25-17)16-3-2-8-26-16)10-13-9-20-24(11-13)15-6-4-14(19)5-7-15/h2-9,11H,10,12H2,1H3
• InChIKey: XMCJNCWHJKXNKS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.9562387
• LogD (pH = 7.4): 3.726115
• Log P: 3.754088
• 摩尔折射率: 110.0355 cm^3
• 极化性: 37.77945 Å^3
• 极化表面积: 59.98 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: 3.49
• LOG S: -3.91
• 极化表面积: 59.98 Å^2
• 可自由旋转的化学键: 6