2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-N-(2-methylpropyl)acetamide

• ChemBase编号: 865549
• 分子式: C14H21N5OS2
• 平均质量: 339.47944
• 单一同位素质量: 339.11875232
• SMILES: s1c(nnc1C)SCC(=O)N(Cc1cn(nc1)C)CC(C)C
• Canonical SMILES: CC(CN(C(=O)CSc1nnc(s1)C)Cc1cnn(c1)C)C
• InChI: InChI=1S/C14H21N5OS2/c1-10(2)6-19(8-12-5-15-18(4)7-12)13(20)9-21-14-17-16-11(3)22-14/h5,7,10H,6,8-9H2,1-4H3
• InChIKey: LKQUFNJPJXISSV-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-[(1-methyl-1H-pyrazol-4-yl)methyl]-N-(2-methylpropyl)acetamide
• IUPAC传统名: 2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(2-methylpropyl)-N-[(1-methylpyrazol-4-yl)methyl]acetamide
• 别名: N-isobutyl-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)thio]acetamide

理论计算性质

JChem

• Acid pKa: 18.707512
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.3874364
• LogD (pH = 7.4): 1.387518
• Log P: 1.387519
• 摩尔折射率: 103.1701 cm^3
• 极化性: 34.394176 Å^3
• 极化表面积: 63.91 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: 0
• Log P: 0.84
• LOG S: -2.39
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 7