2-[(3-ethyl-1H-1,2,4-triazol-5-yl)sulfanyl]-N-[1-(4-methoxyphenyl)propyl]-N-methylacetamide

• ChemBase编号: 558392
• 分子式: C17H24N4O2S
• 平均质量: 348.46306
• 单一同位素质量: 348.16199703
• SMILES: n1c([nH]nc1CC)SCC(=O)N(C(c1ccc(cc1)OC)CC)C
• Canonical SMILES: CCC(N(C(=O)CSc1[nH]nc(n1)CC)C)c1ccc(cc1)OC
• InChI: InChI=1S/C17H24N4O2S/c1-5-14(12-7-9-13(23-4)10-8-12)21(3)16(22)11-24-17-18-15(6-2)19-20-17/h7-10,14H,5-6,11H2,1-4H3,(H,18,19,20)
• InChIKey: YMBKASPUPLDHDR-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-[1-(4-methoxyphenyl)propyl]-N-methylacetamide
• IUPAC传统名: 2-[(5-ethyl-2H-1,2,4-triazol-3-yl)sulfanyl]-N-[1-(4-methoxyphenyl)propyl]-N-methylacetamide
• 别名: 2-[(3-ethyl-1H-1,2,4-triazol-5-yl)thio]-N-[1-(4-methoxyphenyl)propyl]-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 8.246328
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.4358888
• LogD (pH = 7.4): 3.3805535
• Log P: 3.4366558
• 摩尔折射率: 98.2694 cm^3
• 极化性: 37.301743 Å^3
• 极化表面积: 71.11 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: 3.12
• LOG S: -4.41
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 8