6-{1-cyclohexyl-3-[2-(methylsulfanyl)ethyl]-1H-1,2,4-triazol-5-yl}-2-methyl-2,3-dihydropyridazin-3-one

• ChemBase编号: 397270
• 分子式: C16H23N5OS
• 平均质量: 333.45172
• 单一同位素质量: 333.16233138
• SMILES: c1(n(nc(n1)CCSC)C1CCCCC1)c1nn(c(=O)cc1)C
• Canonical SMILES: CSCCc1nn(c(n1)c1ccc(=O)n(n1)C)C1CCCCC1
• InChI: InChI=1S/C16H23N5OS/c1-20-15(22)9-8-13(18-20)16-17-14(10-11-23-2)19-21(16)12-6-4-3-5-7-12/h8-9,12H,3-7,10-11H2,1-2H3
• InChIKey: ZYZXNHJWQDOWCT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{1-cyclohexyl-3-[2-(methylsulfanyl)ethyl]-1H-1,2,4-triazol-5-yl}-2-methyl-2,3-dihydropyridazin-3-one
• IUPAC传统名: 6-{2-cyclohexyl-5-[2-(methylsulfanyl)ethyl]-1,2,4-triazol-3-yl}-2-methylpyridazin-3-one
• 别名: 6-{1-cyclohexyl-3-[2-(methylthio)ethyl]-1H-1,2,4-triazol-5-yl}-2-methylpyridazin-3(2H)-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.0001504
• LogD (pH = 7.4): 3.0001516
• Log P: 3.0001516
• 摩尔折射率: 105.8746 cm^3
• 极化性: 35.18486 Å^3
• 极化表面积: 63.38 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: 1.83
• LOG S: -3.19
• 极化表面积: 65.6 Å^2
• 可自由旋转的化学键: 5