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

• ChemBase编号: 430405
• 分子式: C19H20N4OS
• 平均质量: 352.4533
• 单一同位素质量: 352.13578228
• SMILES: c1(nc[nH]n1)c1c(C(=O)NCCSCc2c(C)cccc2)cccc1
• Canonical SMILES: O=C(c1ccccc1c1nc[nH]n1)NCCSCc1ccccc1C
• InChI: InChI=1S/C19H20N4OS/c1-14-6-2-3-7-15(14)12-25-11-10-20-19(24)17-9-5-4-8-16(17)18-21-13-22-23-18/h2-9,13H,10-12H2,1H3,(H,20,24)(H,21,22,23)
• InChIKey: IMSGYUCSDWLTFP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.829842
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.8327334
• LogD (pH = 7.4): 3.8174212
• Log P: 3.8329718
• 摩尔折射率: 115.1346 cm^3
• 极化性: 39.31354 Å^3
• 极化表面积: 70.67 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: 2
• Log P: 2.9
• LOG S: -4.25
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 7