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

• ChemBase编号: 651336
• 分子式: C19H22N6O
• 平均质量: 350.41758
• 单一同位素质量: 350.18550935
• SMILES: c1(nc(nn1C1CCN(CC1)C)c1ncccc1)c1c(nccc1)OC
• Canonical SMILES: COc1ncccc1c1nc(nn1C1CCN(CC1)C)c1ccccn1
• InChI: InChI=1S/C19H22N6O/c1-24-12-8-14(9-13-24)25-18(15-6-5-11-21-19(15)26-2)22-17(23-25)16-7-3-4-10-20-16/h3-7,10-11,14H,8-9,12-13H2,1-2H3
• InChIKey: BGQOJGWLUGXXBW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.89509475
• LogD (pH = 7.4): 0.68376464
• Log P: 2.4638715
• 摩尔折射率: 132.1902 cm^3
• 极化性: 39.315186 Å^3
• 极化表面积: 68.96 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: 6
• 质子供体: 0
• Log P: 2.87
• LOG S: -3.2
• 极化表面积: 68.96 Å^2
• 可自由旋转的化学键: 4