3-(1-{2-[(4-ethyl-5-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]ethyl}-1H-1,2,3-triazol-4-yl)piperidine

• ChemBase编号: 837264
• 分子式: C14H23N7S
• 平均质量: 321.44432
• 单一同位素质量: 321.17356477
• SMILES: n1(c(nnc1C)SCCn1nnc(c1)C1CNCCC1)CC
• Canonical SMILES: CCn1c(SCCn2nnc(c2)C2CCCNC2)nnc1C
• InChI: InChI=1S/C14H23N7S/c1-3-21-11(2)16-18-14(21)22-8-7-20-10-13(17-19-20)12-5-4-6-15-9-12/h10,12,15H,3-9H2,1-2H3
• InChIKey: OVLHNVGALXGWTE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-{2-[(4-ethyl-5-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]ethyl}-1H-1,2,3-triazol-4-yl)piperidine
• IUPAC传统名: 3-(1-{2-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl}-1,2,3-triazol-4-yl)piperidine
• 别名: 3-(1-{2-[(4-ethyl-5-methyl-4H-1,2,4-triazol-3-yl)thio]ethyl}-1H-1,2,3-triazol-4-yl)piperidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.301144
• LogD (pH = 7.4): -1.315749
• Log P: 0.8902152
• 摩尔折射率: 101.9689 cm^3
• 极化性: 33.777176 Å^3
• 极化表面积: 73.45 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: 5
• 质子供体: 1
• Log P: 1.24
• LOG S: -1.59
• 极化表面积: 73.45 Å^2
• 可自由旋转的化学键: 6