5-[1-methyl-3-(trimethyl-1H-pyrazol-4-yl)-1H-pyrazol-5-yl]-1-(2-phenylethyl)-1H-1,2,4-triazole

• ChemBase编号: 519190
• 分子式: C20H23N7
• 平均质量: 361.44352
• 单一同位素质量: 361.20149377
• SMILES: c1(c2n(ncn2)CCc2ccccc2)cc(c2c(nn(c2C)C)C)nn1C
• Canonical SMILES: Cc1nn(c(c1c1cc(n(n1)C)c1ncnn1CCc1ccccc1)C)C
• InChI: InChI=1S/C20H23N7/c1-14-19(15(2)25(3)23-14)17-12-18(26(4)24-17)20-21-13-22-27(20)11-10-16-8-6-5-7-9-16/h5-9,12-13H,10-11H2,1-4H3
• InChIKey: CAMPDSJGABYYDX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[1-methyl-3-(trimethyl-1H-pyrazol-4-yl)-1H-pyrazol-5-yl]-1-(2-phenylethyl)-1H-1,2,4-triazole
• IUPAC传统名: 5-[2-methyl-5-(trimethylpyrazol-4-yl)pyrazol-3-yl]-1-(2-phenylethyl)-1,2,4-triazole
• 别名: 1,1',3',5'-tetramethyl-5-[1-(2-phenylethyl)-1H-1,2,4-triazol-5-yl]-1H,1'H-3,4'-bipyrazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.8911653
• LogD (pH = 7.4): 2.892206
• Log P: 2.8922193
• 摩尔折射率: 150.7944 cm^3
• 极化性: 41.279163 Å^3
• 极化表面积: 66.35 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: 4
• 质子供体: 0
• Log P: 2.5
• LOG S: -3.97
• 极化表面积: 66.35 Å^2
• 可自由旋转的化学键: 5