N-[(5-{[(3-methylphenyl)methyl]sulfanyl}-4-(prop-2-en-1-yl)-4H-1,2,4-triazol-3-yl)methyl]-2-(pyridin-2-ylsulfanyl)acetamide

• ChemBase编号: 845892
• 分子式: C21H23N5OS2
• 平均质量: 425.57022
• 单一同位素质量: 425.13440238
• SMILES: n1(c(nnc1CNC(=O)CSc1ncccc1)SCc1cc(ccc1)C)CC=C
• Canonical SMILES: C=CCn1c(CNC(=O)CSc2ccccn2)nnc1SCc1cccc(c1)C
• InChI: InChI=1S/C21H23N5OS2/c1-3-11-26-18(13-23-19(27)15-28-20-9-4-5-10-22-20)24-25-21(26)29-14-17-8-6-7-16(2)12-17/h3-10,12H,1,11,13-15H2,2H3,(H,23,27)
• InChIKey: TVNSCEPFZANIET-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-{[(3-methylphenyl)methyl]sulfanyl}-4-(prop-2-en-1-yl)-4H-1,2,4-triazol-3-yl)methyl]-2-(pyridin-2-ylsulfanyl)acetamide
• IUPAC传统名: N-[(5-{[(3-methylphenyl)methyl]sulfanyl}-4-(prop-2-en-1-yl)-1,2,4-triazol-3-yl)methyl]-2-(pyridin-2-ylsulfanyl)acetamide
• 别名: N-({4-allyl-5-[(3-methylbenzyl)thio]-4H-1,2,4-triazol-3-yl}methyl)-2-(2-pyridinylthio)acetamide

理论计算性质

JChem

• Acid pKa: 12.733849
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.6789846
• LogD (pH = 7.4): 3.6818204
• Log P: 3.6818583
• 摩尔折射率: 123.0298 cm^3
• 极化性: 46.304565 Å^3
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.05
• LOG S: -6.28
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 10