2-[(3-amino-1H-1,2,4-triazol-5-yl)sulfanyl]-N-[2-(dimethylamino)ethyl]-N-[(2-methylphenyl)methyl]acetamide

• ChemBase编号: 637355
• 分子式: C16H24N6OS
• 平均质量: 348.46636
• 单一同位素质量: 348.17323042
• SMILES: n1c(n[nH]c1SCC(=O)N(Cc1c(C)cccc1)CCN(C)C)N
• Canonical SMILES: CN(CCN(C(=O)CSc1[nH]nc(n1)N)Cc1ccccc1C)C
• InChI: InChI=1S/C16H24N6OS/c1-12-6-4-5-7-13(12)10-22(9-8-21(2)3)14(23)11-24-16-18-15(17)19-20-16/h4-7H,8-11H2,1-3H3,(H3,17,18,19,20)
• InChIKey: TVFOOGBQSHBWRC-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-[2-(dimethylamino)ethyl]-N-[(2-methylphenyl)methyl]acetamide
• IUPAC传统名: 2-[(5-amino-2H-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(dimethylamino)ethyl]-N-[(2-methylphenyl)methyl]acetamide
• 别名: 2-[(3-amino-1H-1,2,4-triazol-5-yl)thio]-N-[2-(dimethylamino)ethyl]-N-(2-methylbenzyl)acetamide

理论计算性质

JChem

• Acid pKa: 11.449282
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.0374346
• LogD (pH = 7.4): 0.71795326
• Log P: 1.8168353
• 摩尔折射率: 101.3188 cm^3
• 极化性: 37.446033 Å^3
• 极化表面积: 91.14 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.51
• LOG S: -3.89
• 极化表面积: 91.14 Å^2
• 可自由旋转的化学键: 8