2-{5-[1-(ethylsulfanyl)ethyl]-3-(pyridin-4-yl)-1H-1,2,4-triazol-1-yl}pyridine

• ChemBase编号: 695508
• 分子式: C16H17N5S
• 平均质量: 311.40468
• 单一同位素质量: 311.12046657
• SMILES: n1(c(nc(n1)c1ccncc1)C(SCC)C)c1ncccc1
• Canonical SMILES: CCSC(c1nc(nn1c1ccccn1)c1ccncc1)C
• InChI: InChI=1S/C16H17N5S/c1-3-22-12(2)16-19-15(13-7-10-17-11-8-13)20-21(16)14-6-4-5-9-18-14/h4-12H,3H2,1-2H3
• InChIKey: FZPKKXHEEWKZEU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{5-[1-(ethylsulfanyl)ethyl]-3-(pyridin-4-yl)-1H-1,2,4-triazol-1-yl}pyridine
• IUPAC传统名: 2-{5-[1-(ethylsulfanyl)ethyl]-3-(pyridin-4-yl)-1,2,4-triazol-1-yl}pyridine
• 别名: 2-{5-[1-(ethylthio)ethyl]-3-pyridin-4-yl-1H-1,2,4-triazol-1-yl}pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.3570929
• LogD (pH = 7.4): 3.3581772
• Log P: 3.358191
• 摩尔折射率: 101.2172 cm^3
• 极化性: 34.768585 Å^3
• 极化表面积: 56.49 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.79
• LOG S: -3.85
• 极化表面积: 56.49 Å^2
• 可自由旋转的化学键: 5