2,5-dimethyl-3-(4-{[4-methyl-5-(methylsulfanyl)-4H-1,2,4-triazol-3-yl]methyl}piperidin-1-yl)pyrazine

• ChemBase编号: 471550
• 分子式: C16H24N6S
• 平均质量: 332.46696
• 单一同位素质量: 332.1783158
• SMILES: n1(c(nnc1SC)CC1CCN(c2nc(cnc2C)C)CC1)C
• Canonical SMILES: CSc1nnc(n1C)CC1CCN(CC1)c1nc(C)cnc1C
• InChI: InChI=1S/C16H24N6S/c1-11-10-17-12(2)15(18-11)22-7-5-13(6-8-22)9-14-19-20-16(23-4)21(14)3/h10,13H,5-9H2,1-4H3
• InChIKey: BEZRJHMECNBOCO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.54079
• LogD (pH = 7.4): 1.5417207
• Log P: 1.5417325
• 摩尔折射率: 96.7812 cm^3
• 极化性: 35.656845 Å^3
• 极化表面积: 59.73 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.95
• LOG S: -3.29
• 极化表面积: 59.73 Å^2
• 可自由旋转的化学键: 4