2-[(3-amino-1H-1,2,4-triazol-5-yl)sulfanyl]-N-[5-(pentan-2-yl)-1,3,4-thiadiazol-2-yl]acetamide

• ChemBase编号: 427109
• 分子式: C11H17N7OS2
• 平均质量: 327.42898
• 单一同位素质量: 327.0936002
• SMILES: s1c(nnc1C(CCC)C)NC(=O)CSc1nc(n[nH]1)N
• Canonical SMILES: CC(c1nnc(s1)NC(=O)CSc1nc(n[nH]1)N)CCC
• InChI: InChI=1S/C11H17N7OS2/c1-3-4-6(2)8-15-18-11(21-8)13-7(19)5-20-10-14-9(12)16-17-10/h6H,3-5H2,1-2H3,(H,13,18,19)(H3,12,14,16,17)
• InChIKey: FOEPEEHAPRIDMC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3-amino-1H-1,2,4-triazol-5-yl)sulfanyl]-N-[5-(pentan-2-yl)-1,3,4-thiadiazol-2-yl]acetamide
• IUPAC传统名: 2-[(5-amino-2H-1,2,4-triazol-3-yl)sulfanyl]-N-[5-(pentan-2-yl)-1,3,4-thiadiazol-2-yl]acetamide
• 别名: 2-[(3-amino-1H-1,2,4-triazol-5-yl)thio]-N-[5-(1-methylbutyl)-1,3,4-thiadiazol-2-yl]acetamide

理论计算性质

JChem

• Acid pKa: 10.304621
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 2.069171
• LogD (pH = 7.4): 2.0686939
• Log P: 2.0692089
• 摩尔折射率: 87.9562 cm^3
• 极化性: 31.128166 Å^3
• 极化表面积: 122.47 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: 3
• Log P: 2.05
• LOG S: -3.33
• 极化表面积: 122.47 Å^2
• 可自由旋转的化学键: 7