2-{[(1,5-dimethyl-1H-pyrazol-4-yl)methyl](methyl)amino}-N-[5-(ethylsulfanyl)-1,3,4-thiadiazol-2-yl]acetamide

• ChemBase编号: 645095
• 分子式: C13H20N6OS2
• 平均质量: 340.4675
• 单一同位素质量: 340.11400129
• SMILES: c1(c(n(nc1)C)C)CN(CC(=O)Nc1sc(nn1)SCC)C
• Canonical SMILES: CCSc1nnc(s1)NC(=O)CN(Cc1cnn(c1C)C)C
• InChI: InChI=1S/C13H20N6OS2/c1-5-21-13-17-16-12(22-13)15-11(20)8-18(3)7-10-6-14-19(4)9(10)2/h6H,5,7-8H2,1-4H3,(H,15,16,20)
• InChIKey: RUPVKDDMWGUDNJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(1,5-dimethyl-1H-pyrazol-4-yl)methyl](methyl)amino}-N-[5-(ethylsulfanyl)-1,3,4-thiadiazol-2-yl]acetamide
• IUPAC传统名: 2-{[(1,5-dimethylpyrazol-4-yl)methyl](methyl)amino}-N-[5-(ethylsulfanyl)-1,3,4-thiadiazol-2-yl]acetamide
• 别名: 2-[[(1,5-dimethyl-1H-pyrazol-4-yl)methyl](methyl)amino]-N-[5-(ethylthio)-1,3,4-thiadiazol-2-yl]acetamide

理论计算性质

JChem

• Acid pKa: 10.251024
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.75629765
• LogD (pH = 7.4): 1.4556842
• Log P: 1.4791424
• 摩尔折射率: 104.8502 cm^3
• 极化性: 34.095352 Å^3
• 极化表面积: 75.94 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: 5
• 质子供体: 1
• Log P: 1.33
• LOG S: -2.81
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 7