1-(2-methoxyphenyl)-5-[2-(1-methyl-1H-pyrazol-4-yl)ethyl]-3-(2-methylpropyl)-1H-1,2,4-triazole

• ChemBase编号: 708178
• 分子式: C19H25N5O
• 平均质量: 339.4347
• 单一同位素质量: 339.20591045
• SMILES: n1(c(nc(n1)CC(C)C)CCc1cn(nc1)C)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1n1nc(nc1CCc1cnn(c1)C)CC(C)C
• InChI: InChI=1S/C19H25N5O/c1-14(2)11-18-21-19(10-9-15-12-20-23(3)13-15)24(22-18)16-7-5-6-8-17(16)25-4/h5-8,12-14H,9-11H2,1-4H3
• InChIKey: MPYQOVKENVUCEG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methoxyphenyl)-5-[2-(1-methyl-1H-pyrazol-4-yl)ethyl]-3-(2-methylpropyl)-1H-1,2,4-triazole
• IUPAC传统名: 1-(2-methoxyphenyl)-3-(2-methylpropyl)-5-[2-(1-methylpyrazol-4-yl)ethyl]-1,2,4-triazole
• 别名: 3-isobutyl-1-(2-methoxyphenyl)-5-[2-(1-methyl-1H-pyrazol-4-yl)ethyl]-1H-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): 3.7945259
• LogD (pH = 7.4): 3.7948701
• Log P: 3.7948744
• 摩尔折射率: 111.1249 cm^3
• 极化性: 38.019085 Å^3
• 极化表面积: 57.76 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.59
• LOG S: -4.74
• 极化表面积: 57.76 Å^2
• 可自由旋转的化学键: 7