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

• ChemBase编号: 601482
• 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)c1ncccc1)C1N(C)CCCCC1
• Canonical SMILES: Cc1nc(n(n1)c1ccccn1)C1CCCCCN1C
• InChI: InChI=1S/C15H21N5/c1-12-17-15(13-8-4-3-7-11-19(13)2)20(18-12)14-9-5-6-10-16-14/h5-6,9-10,13H,3-4,7-8,11H2,1-2H3
• InChIKey: BQCHEEYZBBHBAN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• Log P: 1.93
• LOG S: -1.82
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 2
• 质子受体: 4
• 质子供体: 0

JChem

• 摩尔折射率: 80.7328 cm^3
• 极化性: 30.403374 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
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.8755635
• LogD (pH = 7.4): 2.4445605
• Log P: 2.7179704