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

• ChemBase编号: 537152
• 分子式: C20H21N5OS
• 平均质量: 379.47864
• 单一同位素质量: 379.14668132
• SMILES: n1(nc(cc1C)C)c1cc(CN(Cc2nc(no2)c2sccc2)C)ccc1
• Canonical SMILES: CN(Cc1onc(n1)c1cccs1)Cc1cccc(c1)n1nc(cc1C)C
• InChI: InChI=1S/C20H21N5OS/c1-14-10-15(2)25(22-14)17-7-4-6-16(11-17)12-24(3)13-19-21-20(23-26-19)18-8-5-9-27-18/h4-11H,12-13H2,1-3H3
• InChIKey: FBCSXOFRHWEOLN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[3-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]methyl}(methyl){[3-(thiophen-2-yl)-1,2,4-oxadiazol-5-yl]methyl}amine
• IUPAC传统名: {[3-(3,5-dimethylpyrazol-1-yl)phenyl]methyl}(methyl){[3-(thiophen-2-yl)-1,2,4-oxadiazol-5-yl]methyl}amine
• 别名: 1-[3-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]-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): 2.26421
• LogD (pH = 7.4): 3.7538087
• Log P: 3.96437
• 摩尔折射率: 119.5603 cm^3
• 极化性: 41.631935 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: 4.14
• LOG S: -4.46
• 极化表面积: 59.98 Å^2
• 可自由旋转的化学键: 6