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

• ChemBase编号: 418909
• 分子式: C13H17N5OS
• 平均质量: 291.37198
• 单一同位素质量: 291.11538119
• SMILES: n1c([nH]nc1C)SCC(=O)N(Cc1ccncc1)CC
• Canonical SMILES: CCN(C(=O)CSc1[nH]nc(n1)C)Cc1ccncc1
• InChI: InChI=1S/C13H17N5OS/c1-3-18(8-11-4-6-14-7-5-11)12(19)9-20-13-15-10(2)16-17-13/h4-7H,3,8-9H2,1-2H3,(H,15,16,17)
• InChIKey: VVUFSGSBLSJNDB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.30892
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.084917
• LogD (pH = 7.4): 1.1454232
• Log P: 1.1960833
• 摩尔折射率: 80.8282 cm^3
• 极化性: 30.214672 Å^3
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.87
• LOG S: -0.77
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 6