4-(2,3-dimethoxyphenyl)-1-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-1H-1,2,3-triazole

• ChemBase编号: 750066
• 分子式: C17H21N5O2
• 平均质量: 327.38094
• 单一同位素质量: 327.16952494
• SMILES: c1(nnn(c1)CCc1c([nH]nc1C)C)c1c(c(OC)ccc1)OC
• Canonical SMILES: COc1cccc(c1OC)c1nnn(c1)CCc1c(C)n[nH]c1C
• InChI: InChI=1S/C17H21N5O2/c1-11-13(12(2)19-18-11)8-9-22-10-15(20-21-22)14-6-5-7-16(23-3)17(14)24-4/h5-7,10H,8-9H2,1-4H3,(H,18,19)
• InChIKey: RNIMYCASSPCQBV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2,3-dimethoxyphenyl)-1-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-1H-1,2,3-triazole
• IUPAC传统名: 4-(2,3-dimethoxyphenyl)-1-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-1,2,3-triazole
• 别名: 4-(2,3-dimethoxyphenyl)-1-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-1H-1,2,3-triazole

理论计算性质

JChem

• Acid pKa: 16.17583
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.3825886
• LogD (pH = 7.4): 2.3861673
• Log P: 2.386213
• 摩尔折射率: 103.8052 cm^3
• 极化性: 35.70308 Å^3
• 极化表面积: 77.85 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.92
• LOG S: -3.23
• 极化表面积: 77.85 Å^2
• 可自由旋转的化学键: 6