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

• ChemBase编号: 601995
• 分子式: C17H21N5O2
• 平均质量: 327.38094
• 单一同位素质量: 327.16952494
• SMILES: n1(c2cc(ccc2OC)OC)c(nnc1)CCc1c([nH]nc1C)C
• Canonical SMILES: COc1ccc(c(c1)n1cnnc1CCc1c(C)n[nH]c1C)OC
• InChI: InChI=1S/C17H21N5O2/c1-11-14(12(2)20-19-11)6-8-17-21-18-10-22(17)15-9-13(23-3)5-7-16(15)24-4/h5,7,9-10H,6,8H2,1-4H3,(H,19,20)
• InChIKey: AWSGASXHIFDGTL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.281013
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4935399
• LogD (pH = 7.4): 1.4976522
• Log P: 1.4977049
• 摩尔折射率: 104.3412 cm^3
• 极化性: 35.031105 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: 2.67
• LOG S: -3.87
• 极化表面积: 77.85 Å^2
• 可自由旋转的化学键: 6