2-methyl-6-[1-(1-methylpiperidin-4-yl)-3-(pyridin-3-yl)-1H-1,2,4-triazol-5-yl]pyridine

• ChemBase编号: 407560
• 分子式: C19H22N6
• 平均质量: 334.41818
• 单一同位素质量: 334.19059473
• SMILES: c1(nc(nn1C1CCN(CC1)C)c1cnccc1)c1nc(ccc1)C
• Canonical SMILES: CN1CCC(CC1)n1nc(nc1c1cccc(n1)C)c1cccnc1
• InChI: InChI=1S/C19H22N6/c1-14-5-3-7-17(21-14)19-22-18(15-6-4-10-20-13-15)23-25(19)16-8-11-24(2)12-9-16/h3-7,10,13,16H,8-9,11-12H2,1-2H3
• InChIKey: KAWQOEHEDAZECX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-6-[1-(1-methylpiperidin-4-yl)-3-(pyridin-3-yl)-1H-1,2,4-triazol-5-yl]pyridine
• IUPAC传统名: 2-methyl-6-[2-(1-methylpiperidin-4-yl)-5-(pyridin-3-yl)-1,2,4-triazol-3-yl]pyridine
• 别名: 2-methyl-6-[1-(1-methylpiperidin-4-yl)-3-pyridin-3-yl-1H-1,2,4-triazol-5-yl]pyridine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.131249
• LogD (pH = 7.4): 0.45411828
• Log P: 2.2343085
• 摩尔折射率: 130.005 cm^3
• 极化性: 38.5675 Å^3
• 极化表面积: 59.73 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.92
• LOG S: -3.12
• 极化表面积: 59.73 Å^2
• 可自由旋转的化学键: 3