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

• ChemBase编号: 384001
• 分子式: C16H19N5O
• 平均质量: 297.35496
• 单一同位素质量: 297.15896025
• SMILES: c1(c2n(c3c(ccc(c3)C)OC)cnn2)c(nn(c1)CC)C
• Canonical SMILES: COc1ccc(cc1n1cnnc1c1cn(nc1C)CC)C
• InChI: InChI=1S/C16H19N5O/c1-5-20-9-13(12(3)19-20)16-18-17-10-21(16)14-8-11(2)6-7-15(14)22-4/h6-10H,5H2,1-4H3
• InChIKey: QTGURULAHRGRRA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.0722294
• LogD (pH = 7.4): 2.0725136
• Log P: 2.0725172
• 摩尔折射率: 119.0721 cm^3
• 极化性: 33.272285 Å^3
• 极化表面积: 57.76 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: 3.5
• LOG S: -4.36
• 极化表面积: 57.76 Å^2
• 可自由旋转的化学键: 4