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

• ChemBase编号: 766931
• 分子式: C11H16N6OS2
• 平均质量: 312.41434
• 单一同位素质量: 312.08270116
• SMILES: s1c(nnc1N)SCC(=O)NC(Cc1[nH]nc(c1)C)C
• Canonical SMILES: CC(Cc1[nH]nc(c1)C)NC(=O)CSc1nnc(s1)N
• InChI: InChI=1S/C11H16N6OS2/c1-6(3-8-4-7(2)14-15-8)13-9(18)5-19-11-17-16-10(12)20-11/h4,6H,3,5H2,1-2H3,(H2,12,16)(H,13,18)(H,14,15)
• InChIKey: QODKINNYMPXIDO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[1-(3-methyl-1H-pyrazol-5-yl)propan-2-yl]acetamide
• IUPAC传统名: 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[1-(5-methyl-2H-pyrazol-3-yl)propan-2-yl]acetamide
• 别名: 2-[(5-amino-1,3,4-thiadiazol-2-yl)thio]-N-[1-methyl-2-(3-methyl-1H-pyrazol-5-yl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.064794
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.0547023
• LogD (pH = 7.4): 0.05601231
• Log P: 0.056029126
• 摩尔折射率: 82.7994 cm^3
• 极化性: 30.139847 Å^3
• 极化表面积: 109.58 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: 3
• Log P: -0.21
• LOG S: -2.6
• 极化表面积: 109.58 Å^2
• 可自由旋转的化学键: 6