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

• ChemBase编号: 362096
• 分子式: C16H23N5OS
• 平均质量: 333.45172
• 单一同位素质量: 333.16233138
• SMILES: n1c([nH]nc1C)SCC(=O)N(Cc1ccccc1)CCN(C)C
• Canonical SMILES: CN(CCN(C(=O)CSc1[nH]nc(n1)C)Cc1ccccc1)C
• InChI: InChI=1S/C16H23N5OS/c1-13-17-16(19-18-13)23-12-15(22)21(10-9-20(2)3)11-14-7-5-4-6-8-14/h4-8H,9-12H2,1-3H3,(H,17,18,19)
• InChIKey: VBTDMXLLKHZKLD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.0786295
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.7976719
• LogD (pH = 7.4): 0.93758243
• Log P: 1.3259035
• 摩尔折射率: 96.2556 cm^3
• 极化性: 36.305492 Å^3
• 极化表面积: 65.12 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: 1
• Log P: 2.55
• LOG S: -3.81
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 8