2-{[(3-methylthiophen-2-yl)methyl]amino}-N-[2-(1H-1,2,3-triazol-5-ylsulfanyl)ethyl]benzamide

• ChemBase编号: 704226
• 分子式: C17H19N5OS2
• 平均质量: 373.49566
• 单一同位素质量: 373.10310225
• SMILES: n1[nH]c(cn1)SCCNC(=O)c1c(NCc2c(ccs2)C)cccc1
• Canonical SMILES: O=C(c1ccccc1NCc1sccc1C)NCCSc1cnn[nH]1
• InChI: InChI=1S/C17H19N5OS2/c1-12-6-8-24-15(12)10-19-14-5-3-2-4-13(14)17(23)18-7-9-25-16-11-20-22-21-16/h2-6,8,11,19H,7,9-10H2,1H3,(H,18,23)(H,20,21,22)
• InChIKey: ULFLJROYGCTXFW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(3-methylthiophen-2-yl)methyl]amino}-N-[2-(1H-1,2,3-triazol-5-ylsulfanyl)ethyl]benzamide
• IUPAC传统名: 2-{[(3-methylthiophen-2-yl)methyl]amino}-N-[2-(3H-1,2,3-triazol-4-ylsulfanyl)ethyl]benzamide
• 别名: 2-{[(3-methyl-2-thienyl)methyl]amino}-N-[2-(1H-1,2,3-triazol-5-ylthio)ethyl]benzamide

理论计算性质

JChem

• Acid pKa: 7.5638785
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 3.5002623
• LogD (pH = 7.4): 3.284412
• Log P: 3.503968
• 摩尔折射率: 105.1194 cm^3
• 极化性: 38.435375 Å^3
• 极化表面积: 82.7 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: 3
• 质子供体: 3
• Log P: 2.96
• LOG S: -4.45
• 极化表面积: 82.7 Å^2
• 可自由旋转的化学键: 8