3-[1-(1-methylpiperidin-4-yl)-5-[2-(pyridin-3-yl)ethyl]-1H-1,2,4-triazol-3-yl]pyridine

• ChemBase编号: 454506
• 分子式: C20H24N6
• 平均质量: 348.44476
• 单一同位素质量: 348.2062448
• SMILES: n1n(c(nc1c1cnccc1)CCc1cnccc1)C1CCN(CC1)C
• Canonical SMILES: CN1CCC(CC1)n1nc(nc1CCc1cccnc1)c1cccnc1
• InChI: InChI=1S/C20H24N6/c1-25-12-8-18(9-13-25)26-19(7-6-16-4-2-10-21-14-16)23-20(24-26)17-5-3-11-22-15-17/h2-5,10-11,14-15,18H,6-9,12-13H2,1H3
• InChIKey: QRGQTFOWOSIZJQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(1-methylpiperidin-4-yl)-5-[2-(pyridin-3-yl)ethyl]-1H-1,2,4-triazol-3-yl]pyridine
• IUPAC传统名: 3-[1-(1-methylpiperidin-4-yl)-5-[2-(pyridin-3-yl)ethyl]-1,2,4-triazol-3-yl]pyridine
• 别名: 3-[1-(1-methylpiperidin-4-yl)-5-(2-pyridin-3-ylethyl)-1H-1,2,4-triazol-3-yl]pyridine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.4201356
• LogD (pH = 7.4): 0.5566593
• Log P: 2.0294843
• 摩尔折射率: 124.4475 cm^3
• 极化性: 39.63092 Å^3
• 极化表面积: 59.73 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: 2.05
• LOG S: -1.18
• 极化表面积: 59.73 Å^2
• 可自由旋转的化学键: 5