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

• ChemBase编号: 354656
• 分子式: C13H19N5OS2
• 平均质量: 325.45286
• 单一同位素质量: 325.10310225
• SMILES: s1c(nnc1C)SCC(=O)N(Cc1n(ccn1)C)CCC
• Canonical SMILES: CCCN(C(=O)CSc1nnc(s1)C)Cc1nccn1C
• InChI: InChI=1S/C13H19N5OS2/c1-4-6-18(8-11-14-5-7-17(11)3)12(19)9-20-13-16-15-10(2)21-13/h5,7H,4,6,8-9H2,1-3H3
• InChIKey: MUOZRNOQUJSDNI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 4
• 质子供体: 0
• Log P: 0.17
• LOG S: -3.03

JChem

• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 18.68151
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.22433957
• LogD (pH = 7.4): 0.7553882
• Log P: 0.77305865
• 摩尔折射率: 86.9736 cm^3
• 极化性: 32.57016 Å^3
• 极化表面积: 63.91 Å^2