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

• ChemBase编号: 568378
• 分子式: C20H24N6
• 平均质量: 348.44476
• 单一同位素质量: 348.2062448
• SMILES: n1(c(nnc1)CC1CCN(c2nc(cnc2C)C)CC1)c1ccccc1
• Canonical SMILES: Cc1cnc(c(n1)N1CCC(CC1)Cc1nncn1c1ccccc1)C
• InChI: InChI=1S/C20H24N6/c1-15-13-21-16(2)20(23-15)25-10-8-17(9-11-25)12-19-24-22-14-26(19)18-6-4-3-5-7-18/h3-7,13-14,17H,8-12H2,1-2H3
• InChIKey: CFDBGQSWNNZRAN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,5-dimethyl-3-{4-[(4-phenyl-4H-1,2,4-triazol-3-yl)methyl]piperidin-1-yl}pyrazine
• IUPAC传统名: 2,5-dimethyl-3-{4-[(4-phenyl-1,2,4-triazol-3-yl)methyl]piperidin-1-yl}pyrazine
• 别名: 2,5-dimethyl-3-{4-[(4-phenyl-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): 1.8861762
• LogD (pH = 7.4): 1.8872107
• Log P: 1.887224
• 摩尔折射率: 114.6459 cm^3
• 极化性: 39.250645 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: 3.0
• LOG S: -4.31
• 极化表面积: 59.73 Å^2
• 可自由旋转的化学键: 4