1-[1-(diphenylmethyl)-1H-1,2,3-triazole-4-carbonyl]azocane

• ChemBase编号: 356400
• 分子式: C23H26N4O
• 平均质量: 374.47874
• 单一同位素质量: 374.21066147
• SMILES: c1(nnn(c1)C(c1ccccc1)c1ccccc1)C(=O)N1CCCCCCC1
• Canonical SMILES: O=C(c1nnn(c1)C(c1ccccc1)c1ccccc1)N1CCCCCCC1
• InChI: InChI=1S/C23H26N4O/c28-23(26-16-10-2-1-3-11-17-26)21-18-27(25-24-21)22(19-12-6-4-7-13-19)20-14-8-5-9-15-20/h4-9,12-15,18,22H,1-3,10-11,16-17H2
• InChIKey: WPVXZXBNEONGGI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(diphenylmethyl)-1H-1,2,3-triazole-4-carbonyl]azocane
• IUPAC传统名: 1-[1-(diphenylmethyl)-1,2,3-triazole-4-carbonyl]azocane
• 别名: 1-{[1-(diphenylmethyl)-1H-1,2,3-triazol-4-yl]carbonyl}azocane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.9522896
• LogD (pH = 7.4): 4.9522896
• Log P: 4.9522896
• 摩尔折射率: 122.0576 cm^3
• 极化性: 42.20896 Å^3
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.82
• LOG S: -5.05
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 4