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

• ChemBase编号: 613085
• 分子式: C18H18N4
• 平均质量: 290.36232
• 单一同位素质量: 290.1531466
• SMILES: n1(nnc(c1)c1nc(ccc1)C)C1c2c(CCC1)cccc2
• Canonical SMILES: Cc1cccc(n1)c1nnn(c1)C1CCCc2c1cccc2
• InChI: InChI=1S/C18H18N4/c1-13-6-4-10-16(19-13)17-12-22(21-20-17)18-11-5-8-14-7-2-3-9-15(14)18/h2-4,6-7,9-10,12,18H,5,8,11H2,1H3
• InChIKey: AXBQVEDXAISUOO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.0660844
• LogD (pH = 7.4): 4.066119
• Log P: 4.0661197
• 摩尔折射率: 96.9396 cm^3
• 极化性: 34.19984 Å^3
• 极化表面积: 43.6 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: 3
• 质子供体: 0
• Log P: 3.28
• LOG S: -4.12
• 极化表面积: 43.6 Å^2
• 可自由旋转的化学键: 2