3-(1H-imidazol-1-yl)-6-(4-{[4-methyl-5-(methylsulfanyl)-4H-1,2,4-triazol-3-yl]methyl}piperidin-1-yl)pyridazine

• ChemBase编号: 354672
• 分子式: C17H22N8S
• 平均质量: 370.47518
• 单一同位素质量: 370.16881374
• SMILES: n1(c(nnc1SC)CC1CCN(c2nnc(n3cncc3)cc2)CC1)C
• Canonical SMILES: CSc1nnc(n1C)CC1CCN(CC1)c1ccc(nn1)n1cncc1
• InChI: InChI=1S/C17H22N8S/c1-23-16(21-22-17(23)26-2)11-13-5-8-24(9-6-13)14-3-4-15(20-19-14)25-10-7-18-12-25/h3-4,7,10,12-13H,5-6,8-9,11H2,1-2H3
• InChIKey: PVYPOEVVEPALFP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1H-imidazol-1-yl)-6-(4-{[4-methyl-5-(methylsulfanyl)-4H-1,2,4-triazol-3-yl]methyl}piperidin-1-yl)pyridazine
• IUPAC传统名: 3-(imidazol-1-yl)-6-(4-{[4-methyl-5-(methylsulfanyl)-1,2,4-triazol-3-yl]methyl}piperidin-1-yl)pyridazine
• 别名: 3-(1H-imidazol-1-yl)-6-(4-{[4-methyl-5-(methylthio)-4H-1,2,4-triazol-3-yl]methyl}piperidin-1-yl)pyridazine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.422221
• LogD (pH = 7.4): 1.8511748
• Log P: 1.8745167
• 摩尔折射率: 117.8803 cm^3
• 极化性: 38.565445 Å^3
• 极化表面积: 77.55 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: 5
• 质子供体: 0
• Log P: 0.48
• LOG S: -2.31
• 极化表面积: 77.55 Å^2
• 可自由旋转的化学键: 5