2-(4-benzyl-3-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl)-N-[2-(5-methylthiophen-2-yl)ethyl]acetamide

• ChemBase编号: 786764
• 分子式: C19H22N4O2S
• 平均质量: 370.46858
• 单一同位素质量: 370.14634696
• SMILES: n1(c(=O)n(nc1C)CC(=O)NCCc1sc(cc1)C)Cc1ccccc1
• Canonical SMILES: Cc1ccc(s1)CCNC(=O)Cn1nc(n(c1=O)Cc1ccccc1)C
• InChI: InChI=1S/C19H22N4O2S/c1-14-8-9-17(26-14)10-11-20-18(24)13-23-19(25)22(15(2)21-23)12-16-6-4-3-5-7-16/h3-9H,10-13H2,1-2H3,(H,20,24)
• InChIKey: DSGJFDACUAVBJH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-benzyl-3-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl)-N-[2-(5-methylthiophen-2-yl)ethyl]acetamide
• IUPAC传统名: 2-(4-benzyl-3-methyl-5-oxo-1,2,4-triazol-1-yl)-N-[2-(5-methylthiophen-2-yl)ethyl]acetamide
• 别名: 2-(4-benzyl-3-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl)-N-[2-(5-methyl-2-thienyl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.209685
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.07856
• LogD (pH = 7.4): 3.07856
• Log P: 3.07856
• 摩尔折射率: 101.7993 cm^3
• 极化性: 38.635036 Å^3
• 极化表面积: 65.01 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: 3
• 质子供体: 1
• Log P: 0.94
• LOG S: -2.7
• 极化表面积: 68.92 Å^2
• 可自由旋转的化学键: 7