2-methyl-1-{[1-(piperidin-4-yl)-1H-1,2,3-triazol-4-yl]methyl}-1H-1,3-benzodiazole

• ChemBase编号: 835760
• 分子式: C16H20N6
• 平均质量: 296.3702
• 单一同位素质量: 296.17494467
• SMILES: n1(c(nc2c1cccc2)C)Cc1nnn(c1)C1CCNCC1
• Canonical SMILES: Cc1nc2c(n1Cc1nnn(c1)C1CCNCC1)cccc2
• InChI: InChI=1S/C16H20N6/c1-12-18-15-4-2-3-5-16(15)21(12)10-13-11-22(20-19-13)14-6-8-17-9-7-14/h2-5,11,14,17H,6-10H2,1H3
• InChIKey: PTMYXQJLZMSYKU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-1-{[1-(piperidin-4-yl)-1H-1,2,3-triazol-4-yl]methyl}-1H-1,3-benzodiazole
• IUPAC传统名: 2-methyl-1-{[1-(piperidin-4-yl)-1,2,3-triazol-4-yl]methyl}-1,3-benzodiazole
• 别名: 2-methyl-1-[(1-piperidin-4-yl-1H-1,2,3-triazol-4-yl)methyl]-1H-benzimidazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.7728415
• LogD (pH = 7.4): -1.5268831
• Log P: 1.1029322
• 摩尔折射率: 95.8131 cm^3
• 极化性: 33.622574 Å^3
• 极化表面积: 60.56 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: 4
• 质子供体: 1
• Log P: 0.56
• LOG S: -0.83
• 极化表面积: 60.56 Å^2
• 可自由旋转的化学键: 3