2-methyl-5-({3-[4-(1,3-thiazol-2-yl)-1H-1,2,3-triazol-1-yl]propyl}sulfanyl)-1,3,4-thiadiazole

• ChemBase编号: 409094
• 分子式: C11H12N6S3
• 平均质量: 324.44818
• 单一同位素质量: 324.02855741
• SMILES: c1(nnn(c1)CCCSc1sc(nn1)C)c1nccs1
• Canonical SMILES: Cc1nnc(s1)SCCCn1nnc(c1)c1nccs1
• InChI: InChI=1S/C11H12N6S3/c1-8-13-15-11(20-8)19-5-2-4-17-7-9(14-16-17)10-12-3-6-18-10/h3,6-7H,2,4-5H2,1H3
• InChIKey: PMUQGAAXGWOPPP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-5-({3-[4-(1,3-thiazol-2-yl)-1H-1,2,3-triazol-1-yl]propyl}sulfanyl)-1,3,4-thiadiazole
• IUPAC传统名: 2-methyl-5-({3-[4-(1,3-thiazol-2-yl)-1,2,3-triazol-1-yl]propyl}sulfanyl)-1,3,4-thiadiazole
• 别名: 2-methyl-5-({3-[4-(1,3-thiazol-2-yl)-1H-1,2,3-triazol-1-yl]propyl}thio)-1,3,4-thiadiazole

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.0580955
• LogD (pH = 7.4): 2.0581236
• Log P: 2.058124
• 摩尔折射率: 104.2641 cm^3
• 极化性: 31.217571 Å^3
• 极化表面积: 69.38 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: 5
• 质子供体: 0
• Log P: 2.33
• LOG S: -3.56
• 极化表面积: 69.38 Å^2
• 可自由旋转的化学键: 6