2-[(3-ethyl-1H-1,2,4-triazol-5-yl)sulfanyl]-N-(2-methylpropyl)-N-(pyridin-2-ylmethyl)acetamide

• ChemBase编号: 782222
• 分子式: C16H23N5OS
• 平均质量: 333.45172
• 单一同位素质量: 333.16233138
• SMILES: n1c([nH]nc1CC)SCC(=O)N(Cc1ncccc1)CC(C)C
• Canonical SMILES: CCc1n[nH]c(n1)SCC(=O)N(Cc1ccccn1)CC(C)C
• InChI: InChI=1S/C16H23N5OS/c1-4-14-18-16(20-19-14)23-11-15(22)21(9-12(2)3)10-13-7-5-6-8-17-13/h5-8,12H,4,9-11H2,1-3H3,(H,18,19,20)
• InChIKey: HKABROSDTZUJIM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3-ethyl-1H-1,2,4-triazol-5-yl)sulfanyl]-N-(2-methylpropyl)-N-(pyridin-2-ylmethyl)acetamide
• IUPAC传统名: 2-[(5-ethyl-2H-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methylpropyl)-N-(pyridin-2-ylmethyl)acetamide
• 别名: 2-[(3-ethyl-1H-1,2,4-triazol-5-yl)thio]-N-isobutyl-N-(pyridin-2-ylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 8.246362
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.8597174
• LogD (pH = 7.4): 2.8219423
• Log P: 2.8782735
• 摩尔折射率: 93.9285 cm^3
• 极化性: 35.72738 Å^3
• 极化表面积: 74.77 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: 2.32
• LOG S: -2.32
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 8