2-[3-(3,5-dimethyl-1H-pyrazol-1-yl)azetidin-1-yl]-N-[5-(ethylsulfanyl)-1,3,4-thiadiazol-2-yl]acetamide

• ChemBase编号: 385256
• 分子式: C14H20N6OS2
• 平均质量: 352.4782
• 单一同位素质量: 352.11400129
• SMILES: n1(C2CN(C2)CC(=O)Nc2sc(nn2)SCC)nc(cc1C)C
• Canonical SMILES: CCSc1nnc(s1)NC(=O)CN1CC(C1)n1nc(cc1C)C
• InChI: InChI=1S/C14H20N6OS2/c1-4-22-14-17-16-13(23-14)15-12(21)8-19-6-11(7-19)20-10(3)5-9(2)18-20/h5,11H,4,6-8H2,1-3H3,(H,15,16,21)
• InChIKey: HTERHJLGXWOPKB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.250932
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.5411905
• LogD (pH = 7.4): 1.5749664
• Log P: 1.5760025
• 摩尔折射率: 106.6193 cm^3
• 极化性: 35.13811 Å^3
• 极化表面积: 75.94 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: 5
• 质子供体: 1
• Log P: 2.22
• LOG S: -3.67
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 6