N-[(5-ethyl-1,3,4-thiadiazol-2-yl)methyl]-2-propyl-1,3-thiazole-4-carboxamide

• ChemBase编号: 827161
• 分子式: C12H16N4OS2
• 平均质量: 296.41164
• 单一同位素质量: 296.07655315
• SMILES: c1(nc(sc1)CCC)C(=O)NCc1nnc(s1)CC
• Canonical SMILES: CCCc1scc(n1)C(=O)NCc1nnc(s1)CC
• InChI: InChI=1S/C12H16N4OS2/c1-3-5-10-14-8(7-18-10)12(17)13-6-11-16-15-9(4-2)19-11/h7H,3-6H2,1-2H3,(H,13,17)
• InChIKey: ATSKBNQWDQGBCG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-ethyl-1,3,4-thiadiazol-2-yl)methyl]-2-propyl-1,3-thiazole-4-carboxamide
• IUPAC传统名: N-[(5-ethyl-1,3,4-thiadiazol-2-yl)methyl]-2-propyl-1,3-thiazole-4-carboxamide
• 别名: N-[(5-ethyl-1,3,4-thiadiazol-2-yl)methyl]-2-propyl-1,3-thiazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.296077
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7566566
• LogD (pH = 7.4): 1.7566607
• Log P: 1.7566607
• 摩尔折射率: 76.8765 cm^3
• 极化性: 28.456722 Å^3
• 极化表面积: 67.77 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: 1.29
• LOG S: -2.46
• 极化表面积: 67.77 Å^2
• 可自由旋转的化学键: 6