2-(1-{2-[(4-ethyl-5-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]ethyl}-1H-imidazol-2-yl)-6-methylpyridine

• ChemBase编号: 331126
• 分子式: C16H20N6S
• 平均质量: 328.4352
• 单一同位素质量: 328.14701567
• SMILES: n1(c(nnc1C)SCCn1c(ncc1)c1nc(ccc1)C)CC
• Canonical SMILES: CCn1c(SCCn2ccnc2c2cccc(n2)C)nnc1C
• InChI: InChI=1S/C16H20N6S/c1-4-22-13(3)19-20-16(22)23-11-10-21-9-8-17-15(21)14-7-5-6-12(2)18-14/h5-9H,4,10-11H2,1-3H3
• InChIKey: OIBJBZJXKBMLOO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-{2-[(4-ethyl-5-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]ethyl}-1H-imidazol-2-yl)-6-methylpyridine
• IUPAC传统名: 2-(1-{2-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl}imidazol-2-yl)-6-methylpyridine
• 别名: 2-(1-{2-[(4-ethyl-5-methyl-4H-1,2,4-triazol-3-yl)thio]ethyl}-1H-imidazol-2-yl)-6-methylpyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.8793514
• LogD (pH = 7.4): 1.8818676
• Log P: 1.8818998
• 摩尔折射率: 104.8551 cm^3
• 极化性: 35.85011 Å^3
• 极化表面积: 61.42 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: 0
• Log P: 2.18
• LOG S: -3.46
• 极化表面积: 61.42 Å^2
• 可自由旋转的化学键: 6