4-(2,5-dimethoxyphenyl)-3-(1-ethyl-3-methyl-1H-pyrazol-4-yl)-4H-1,2,4-triazole

• ChemBase编号: 453198
• 分子式: C16H19N5O2
• 平均质量: 313.35436
• 单一同位素质量: 313.15387487
• SMILES: c1(c2n(c3cc(ccc3OC)OC)cnn2)c(nn(c1)CC)C
• Canonical SMILES: COc1ccc(cc1n1cnnc1c1cn(nc1C)CC)OC
• InChI: InChI=1S/C16H19N5O2/c1-5-20-9-13(11(2)19-20)16-18-17-10-21(16)14-8-12(22-3)6-7-15(14)23-4/h6-10H,5H2,1-4H3
• InChIKey: RZCBRQJFRFNIQU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.4011368
• LogD (pH = 7.4): 1.401421
• Log P: 1.4014245
• 摩尔折射率: 120.4941 cm^3
• 极化性: 34.02461 Å^3
• 极化表面积: 66.99 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: 5
• 质子供体: 0
• Log P: 3.01
• LOG S: -4.06
• 极化表面积: 66.99 Å^2
• 可自由旋转的化学键: 5