2-(5-{[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]methyl}-3-[2-(methylsulfanyl)ethyl]-1H-1,2,4-triazol-1-yl)acetic acid

• ChemBase编号: 384593
• 分子式: C11H15N5O2S3
• 平均质量: 345.4641
• 单一同位素质量: 345.03878775
• SMILES: n1(c(nc(n1)CCSC)CSc1sc(nn1)C)CC(=O)O
• Canonical SMILES: CSCCc1nn(c(n1)CSc1nnc(s1)C)CC(=O)O
• InChI: InChI=1S/C11H15N5O2S3/c1-7-13-14-11(21-7)20-6-9-12-8(3-4-19-2)15-16(9)5-10(17)18/h3-6H2,1-2H3,(H,17,18)
• InChIKey: AFBNAMWHIKRZDU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-{[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]methyl}-3-[2-(methylsulfanyl)ethyl]-1H-1,2,4-triazol-1-yl)acetic acid
• IUPAC传统名: (5-{[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]methyl}-3-[2-(methylsulfanyl)ethyl]-1,2,4-triazol-1-yl)acetic acid
• 别名: {5-{[(5-methyl-1,3,4-thiadiazol-2-yl)thio]methyl}-3-[2-(methylthio)ethyl]-1H-1,2,4-triazol-1-yl}acetic acid

理论计算性质

JChem

• Acid pKa: 3.389584
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.7927672
• LogD (pH = 7.4): -2.1387427
• Log P: 1.3142607
• 摩尔折射率: 98.017 cm^3
• 极化性: 32.309746 Å^3
• 极化表面积: 93.79 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.63
• LOG S: -2.72
• 极化表面积: 93.79 Å^2
• 可自由旋转的化学键: 8