N-[2-(4-chloro-1H-pyrazol-1-yl)ethyl]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide

• ChemBase编号: 437264
• 分子式: C10H12ClN5OS2
• 平均质量: 317.81818
• 单一同位素质量: 317.01717971
• SMILES: s1c(nnc1C)SCC(=O)NCCn1ncc(c1)Cl
• Canonical SMILES: O=C(CSc1nnc(s1)C)NCCn1ncc(c1)Cl
• InChI: InChI=1S/C10H12ClN5OS2/c1-7-14-15-10(19-7)18-6-9(17)12-2-3-16-5-8(11)4-13-16/h4-5H,2-3,6H2,1H3,(H,12,17)
• InChIKey: CLBFTGBHRSLUNX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-chloro-1H-pyrazol-1-yl)ethyl]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
• IUPAC传统名: N-[2-(4-chloropyrazol-1-yl)ethyl]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
• 别名: N-[2-(4-chloro-1H-pyrazol-1-yl)ethyl]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)thio]acetamide

理论计算性质

JChem

• Acid pKa: 13.615248
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.6008155
• LogD (pH = 7.4): 0.6008318
• Log P: 0.6008322
• 摩尔折射率: 88.8104 cm^3
• 极化性: 29.131403 Å^3
• 极化表面积: 72.7 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: 4
• 质子供体: 1
• Log P: 0.64
• LOG S: -2.06
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 6