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

• ChemBase编号: 795430
• 分子式: C13H20N6OS2
• 平均质量: 340.4675
• 单一同位素质量: 340.11400129
• SMILES: c1(ncnn1C)C(NC(=O)CSc1sc(nn1)C)CC(C)C
• Canonical SMILES: CC(CC(c1ncnn1C)NC(=O)CSc1nnc(s1)C)C
• InChI: InChI=1S/C13H20N6OS2/c1-8(2)5-10(12-14-7-15-19(12)4)16-11(20)6-21-13-18-17-9(3)22-13/h7-8,10H,5-6H2,1-4H3,(H,16,20)
• InChIKey: AFGLTHSATNRHBR-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-[3-methyl-1-(1-methyl-1H-1,2,4-triazol-5-yl)butyl]acetamide
• IUPAC传统名: 2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[3-methyl-1-(2-methyl-1,2,4-triazol-3-yl)butyl]acetamide
• 别名: N-[3-methyl-1-(1-methyl-1H-1,2,4-triazol-5-yl)butyl]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)thio]acetamide

理论计算性质

JChem

• Acid pKa: 11.967331
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1290175
• LogD (pH = 7.4): 1.12905
• Log P: 1.129061
• 摩尔折射率: 101.1978 cm^3
• 极化性: 33.552746 Å^3
• 极化表面积: 85.59 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: 1
• Log P: 0.38
• LOG S: -2.01
• 极化表面积: 85.59 Å^2
• 可自由旋转的化学键: 7