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

• ChemBase编号: 513342
• 分子式: C15H21N5
• 平均质量: 271.36074
• 单一同位素质量: 271.1796957
• SMILES: c1(n(nc(n1)C)C1CCN(CC1)C)c1nc(ccc1)C
• Canonical SMILES: CN1CCC(CC1)n1nc(nc1c1cccc(n1)C)C
• InChI: InChI=1S/C15H21N5/c1-11-5-4-6-14(16-11)15-17-12(2)18-20(15)13-7-9-19(3)10-8-13/h4-6,13H,7-10H2,1-3H3
• InChIKey: UKQOHDOCBIVCKM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.605242
• LogD (pH = 7.4): 0.07320228
• Log P: 1.624736
• 摩尔折射率: 101.3752 cm^3
• 极化性: 30.930895 Å^3
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.81
• LOG S: -1.72
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 2