1-ethyl-5-{1-[1-(1-methyl-1H-pyrazol-5-yl)propyl]-4-phenyl-1H-imidazol-5-yl}-1H-1,2,4-triazole

• ChemBase编号: 634303
• 分子式: C20H23N7
• 平均质量: 361.44352
• 单一同位素质量: 361.20149377
• SMILES: c1(n(cnc1c1ccccc1)C(c1n(ncc1)C)CC)c1ncnn1CC
• Canonical SMILES: CCn1ncnc1c1c(ncn1C(c1ccnn1C)CC)c1ccccc1
• InChI: InChI=1S/C20H23N7/c1-4-16(17-11-12-23-25(17)3)26-14-22-18(15-9-7-6-8-10-15)19(26)20-21-13-24-27(20)5-2/h6-14,16H,4-5H2,1-3H3
• InChIKey: SVRLOAVBNINJIX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-5-{1-[1-(1-methyl-1H-pyrazol-5-yl)propyl]-4-phenyl-1H-imidazol-5-yl}-1H-1,2,4-triazole
• IUPAC传统名: 1-ethyl-5-{3-[1-(2-methylpyrazol-3-yl)propyl]-5-phenylimidazol-4-yl}-1,2,4-triazole
• 别名: 1-ethyl-5-{1-[1-(1-methyl-1H-pyrazol-5-yl)propyl]-4-phenyl-1H-imidazol-5-yl}-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): 3.1326709
• LogD (pH = 7.4): 3.1654418
• Log P: 3.165879
• 摩尔折射率: 138.8152 cm^3
• 极化性: 41.515816 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: 3.52
• LOG S: -4.84
• 极化表面积: 66.35 Å^2
• 可自由旋转的化学键: 6