2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-{2-[2-(pyridin-3-yl)-1,3-thiazol-4-yl]ethyl}acetamide

• ChemBase编号: 453953
• 分子式: C15H15N5OS3
• 平均质量: 377.5075
• 单一同位素质量: 377.04387313
• SMILES: c1(nc(cs1)CCNC(=O)CSc1sc(nn1)C)c1cnccc1
• Canonical SMILES: O=C(CSc1nnc(s1)C)NCCc1csc(n1)c1cccnc1
• InChI: InChI=1S/C15H15N5OS3/c1-10-19-20-15(24-10)23-9-13(21)17-6-4-12-8-22-14(18-12)11-3-2-5-16-7-11/h2-3,5,7-8H,4,6,9H2,1H3,(H,17,21)
• InChIKey: BGBMMNBQKXJYFS-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-{2-[2-(pyridin-3-yl)-1,3-thiazol-4-yl]ethyl}acetamide
• IUPAC传统名: 2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-{2-[2-(pyridin-3-yl)-1,3-thiazol-4-yl]ethyl}acetamide
• 别名: 2-[(5-methyl-1,3,4-thiadiazol-2-yl)thio]-N-[2-(2-pyridin-3-yl-1,3-thiazol-4-yl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.406439
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.2639927
• LogD (pH = 7.4): 1.2759005
• Log P: 1.276055
• 摩尔折射率: 107.9561 cm^3
• 极化性: 37.464428 Å^3
• 极化表面积: 80.66 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: 5
• 质子供体: 1
• Log P: 0.26
• LOG S: -3.49
• 极化表面积: 80.66 Å^2
• 可自由旋转的化学键: 7