2-[(3-ethyl-1H-1,2,4-triazol-5-yl)sulfanyl]-N-[2-(4-ethyl-3,5-dimethyl-1H-pyrazol-1-yl)ethyl]acetamide

• ChemBase编号: 539126
• 分子式: C15H24N6OS
• 平均质量: 336.45566
• 单一同位素质量: 336.17323042
• SMILES: n1(nc(c(c1C)CC)C)CCNC(=O)CSc1nc(n[nH]1)CC
• Canonical SMILES: CCc1n[nH]c(n1)SCC(=O)NCCn1nc(c(c1C)CC)C
• InChI: InChI=1S/C15H24N6OS/c1-5-12-10(3)20-21(11(12)4)8-7-16-14(22)9-23-15-17-13(6-2)18-19-15/h5-9H2,1-4H3,(H,16,22)(H,17,18,19)
• InChIKey: RCSPEBNCJCBKJM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3-ethyl-1H-1,2,4-triazol-5-yl)sulfanyl]-N-[2-(4-ethyl-3,5-dimethyl-1H-pyrazol-1-yl)ethyl]acetamide
• IUPAC传统名: 2-[(5-ethyl-2H-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(4-ethyl-3,5-dimethylpyrazol-1-yl)ethyl]acetamide
• 别名: N-[2-(4-ethyl-3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-2-[(3-ethyl-1H-1,2,4-triazol-5-yl)thio]acetamide

理论计算性质

JChem

• Acid pKa: 8.246382
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.1790621
• LogD (pH = 7.4): 2.1262333
• Log P: 2.1823618
• 摩尔折射率: 105.7299 cm^3
• 极化性: 35.06441 Å^3
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.04
• LOG S: -3.4
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 8