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

• ChemBase编号: 737257
• 分子式: C11H15N5OS2
• 平均质量: 297.3997
• 单一同位素质量: 297.07180213
• SMILES: s1c(nnc1C)SCC(=O)NCc1n(cnc1)CC
• Canonical SMILES: CCn1cncc1CNC(=O)CSc1nnc(s1)C
• InChI: InChI=1S/C11H15N5OS2/c1-3-16-7-12-4-9(16)5-13-10(17)6-18-11-15-14-8(2)19-11/h4,7H,3,5-6H2,1-2H3,(H,13,17)
• InChIKey: FWPSAOVFUQIIHP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.155621
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.60243225
• LogD (pH = 7.4): -0.15912212
• Log P: -0.12630512
• 摩尔折射率: 78.1034 cm^3
• 极化性: 28.911343 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: -0.61
• LOG S: -2.16
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 6