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

• ChemBase编号: 864500
• 分子式: C16H23N5OS
• 平均质量: 333.45172
• 单一同位素质量: 333.16233138
• SMILES: n1c([nH]nc1C)SCCNC(=O)C(c1cc(ccc1)C)N(C)C
• Canonical SMILES: Cc1cccc(c1)C(C(=O)NCCSc1[nH]nc(n1)C)N(C)C
• InChI: InChI=1S/C16H23N5OS/c1-11-6-5-7-13(10-11)14(21(3)4)15(22)17-8-9-23-16-18-12(2)19-20-16/h5-7,10,14H,8-9H2,1-4H3,(H,17,22)(H,18,19,20)
• InChIKey: SHMZGUCETOFOGK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-N-{2-[(3-methyl-1H-1,2,4-triazol-5-yl)sulfanyl]ethyl}-2-(3-methylphenyl)acetamide
• IUPAC传统名: 2-(dimethylamino)-N-{2-[(5-methyl-2H-1,2,4-triazol-3-yl)sulfanyl]ethyl}-2-(3-methylphenyl)acetamide
• 别名: 2-(dimethylamino)-2-(3-methylphenyl)-N-{2-[(3-methyl-1H-1,2,4-triazol-5-yl)thio]ethyl}acetamide

理论计算性质

JChem

• Acid pKa: 8.399233
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.7438289
• LogD (pH = 7.4): 2.2780223
• Log P: 2.3613613
• 摩尔折射率: 96.201 cm^3
• 极化性: 36.22558 Å^3
• 极化表面积: 73.91 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: 4
• 质子供体: 2
• Log P: 2.69
• LOG S: -3.92
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 7