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

• ChemBase编号: 381359
• 分子式: C12H16N4OS3
• 平均质量: 328.47664
• 单一同位素质量: 328.04862415
• SMILES: c1(c(nc(s1)CC)C)C(=O)NCCSc1sc(nn1)C
• Canonical SMILES: CCc1nc(c(s1)C(=O)NCCSc1nnc(s1)C)C
• InChI: InChI=1S/C12H16N4OS3/c1-4-9-14-7(2)10(20-9)11(17)13-5-6-18-12-16-15-8(3)19-12/h4-6H2,1-3H3,(H,13,17)
• InChIKey: UCYOCSMIFJXJPN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.901021
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5463023
• LogD (pH = 7.4): 1.5463774
• Log P: 1.5463785
• 摩尔折射率: 84.981 cm^3
• 极化性: 31.463451 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: 1.5
• LOG S: -2.88
• 极化表面积: 67.77 Å^2
• 可自由旋转的化学键: 6