4-(4-methoxy-2,5-dimethylphenyl)-1-[2-(1-methylpyrrolidin-2-yl)ethyl]-1H-1,2,3-triazole

• ChemBase编号: 622648
• 分子式: C18H26N4O
• 平均质量: 314.42524
• 单一同位素质量: 314.21066147
• SMILES: c1(nnn(c1)CCC1N(CCC1)C)c1cc(c(cc1C)OC)C
• Canonical SMILES: COc1cc(C)c(cc1C)c1nnn(c1)CCC1CCCN1C
• InChI: InChI=1S/C18H26N4O/c1-13-11-18(23-4)14(2)10-16(13)17-12-22(20-19-17)9-7-15-6-5-8-21(15)3/h10-12,15H,5-9H2,1-4H3
• InChIKey: HTSLRXCOIPJJTI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-methoxy-2,5-dimethylphenyl)-1-[2-(1-methylpyrrolidin-2-yl)ethyl]-1H-1,2,3-triazole
• IUPAC传统名: 4-(4-methoxy-2,5-dimethylphenyl)-1-[2-(1-methylpyrrolidin-2-yl)ethyl]-1,2,3-triazole
• 别名: 4-(4-methoxy-2,5-dimethylphenyl)-1-[2-(1-methylpyrrolidin-2-yl)ethyl]-1H-1,2,3-triazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.029551163
• LogD (pH = 7.4): 1.0996134
• Log P: 3.466646
• 摩尔折射率: 104.7239 cm^3
• 极化性: 36.884247 Å^3
• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.9
• LOG S: -2.96
• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 5