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

• ChemBase编号: 629371
• 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(c1n(ncc1)C)CC
• Canonical SMILES: CCC(c1ccnn1C)NC(=O)CSc1nnc(s1)N
• InChI: InChI=1S/C11H16N6OS2/c1-3-7(8-4-5-13-17(8)2)14-9(18)6-19-11-16-15-10(12)20-11/h4-5,7H,3,6H2,1-2H3,(H2,12,15)(H,14,18)
• InChIKey: DCFHUADTPXKPET-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-(1-methyl-1H-pyrazol-5-yl)propyl]acetamide
• IUPAC传统名: 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[1-(2-methylpyrazol-3-yl)propyl]acetamide
• 别名: 2-[(5-amino-1,3,4-thiadiazol-2-yl)thio]-N-[1-(1-methyl-1H-pyrazol-5-yl)propyl]acetamide

理论计算性质

JChem

• Acid pKa: 12.52671
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.5107936
• LogD (pH = 7.4): 0.51089346
• Log P: 0.5108977
• 摩尔折射率: 93.0825 cm^3
• 极化性: 30.137663 Å^3
• 极化表面积: 98.72 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: 2
• Log P: -0.38
• LOG S: -2.46
• 极化表面积: 98.72 Å^2
• 可自由旋转的化学键: 6