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

• ChemBase编号: 629648
• 分子式: C19H19N5O2S
• 平均质量: 381.45146
• 单一同位素质量: 381.12594587
• SMILES: c1(nc(on1)CN(Cc1cn(nc1)c1cc(OC)ccc1)C)c1sccc1
• Canonical SMILES: COc1cccc(c1)n1ncc(c1)CN(Cc1onc(n1)c1cccs1)C
• InChI: InChI=1S/C19H19N5O2S/c1-23(13-18-21-19(22-26-18)17-7-4-8-27-17)11-14-10-20-24(12-14)15-5-3-6-16(9-15)25-2/h3-10,12H,11,13H2,1-2H3
• InChIKey: QBNUPNFPWRGRKT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[1-(3-methoxyphenyl)-1H-pyrazol-4-yl]methyl}(methyl){[3-(thiophen-2-yl)-1,2,4-oxadiazol-5-yl]methyl}amine
• IUPAC传统名: {[1-(3-methoxyphenyl)pyrazol-4-yl]methyl}(methyl){[3-(thiophen-2-yl)-1,2,4-oxadiazol-5-yl]methyl}amine
• 别名: 1-[1-(3-methoxyphenyl)-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: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.613251
• LogD (pH = 7.4): 3.3830652
• Log P: 3.4110332
• 摩尔折射率: 116.2823 cm^3
• 极化性: 40.62892 Å^3
• 极化表面积: 69.21 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: 7
• 质子供体: 0
• Log P: 3.39
• LOG S: -3.31
• 极化表面积: 69.21 Å^2
• 可自由旋转的化学键: 6