4-methyl-N-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl}-2-(propan-2-yl)-1,3-thiazole-5-carboxamide

• ChemBase编号: 732564
• 分子式: C14H20N4OS3
• 平均质量: 356.5298
• 单一同位素质量: 356.07992428
• SMILES: c1(sc(nc1C)C(C)C)C(=O)NCCCSc1sc(nn1)C
• Canonical SMILES: Cc1nnc(s1)SCCCNC(=O)c1sc(nc1C)C(C)C
• InChI: InChI=1S/C14H20N4OS3/c1-8(2)13-16-9(3)11(22-13)12(19)15-6-5-7-20-14-18-17-10(4)21-14/h8H,5-7H2,1-4H3,(H,15,19)
• InChIKey: XAAYVNQBWJCVMM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-N-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl}-2-(propan-2-yl)-1,3-thiazole-5-carboxamide
• IUPAC传统名: 2-isopropyl-4-methyl-N-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl}-1,3-thiazole-5-carboxamide
• 别名: 2-isopropyl-4-methyl-N-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)thio]propyl}-1,3-thiazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.872788
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3051715
• LogD (pH = 7.4): 2.305231
• Log P: 2.305232
• 摩尔折射率: 94.2669 cm^3
• 极化性: 35.11659 Å^3
• 极化表面积: 67.77 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.78
• LOG S: -4.17
• 极化表面积: 67.77 Å^2
• 可自由旋转的化学键: 7