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

• ChemBase编号: 782572
• 分子式: C13H19N5OS2
• 平均质量: 325.45286
• 单一同位素质量: 325.10310225
• SMILES: s1c(nnc1C)SCC(=O)NCCCn1c(ncc1)CC
• Canonical SMILES: CCc1nccn1CCCNC(=O)CSc1nnc(s1)C
• InChI: InChI=1S/C13H19N5OS2/c1-3-11-14-6-8-18(11)7-4-5-15-12(19)9-20-13-17-16-10(2)21-13/h6,8H,3-5,7,9H2,1-2H3,(H,15,19)
• InChIKey: MHPAMBPGEDHMDF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.720286
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.43678084
• LogD (pH = 7.4): 0.3596688
• Log P: 0.5576939
• 摩尔折射率: 86.8867 cm^3
• 极化性: 32.574337 Å^3
• 极化表面积: 72.7 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: 1
• Log P: 0.56
• LOG S: -2.05
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 8