5-{1-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-4-phenyl-1H-imidazol-5-yl}-1-ethyl-1H-1,2,4-triazole

• ChemBase编号: 853196
• 分子式: C20H23N7
• 平均质量: 361.44352
• 单一同位素质量: 361.20149377
• SMILES: c1(c2ncnn2CC)c(ncn1CCc1c([nH]nc1C)C)c1ccccc1
• Canonical SMILES: CCn1ncnc1c1n(cnc1c1ccccc1)CCc1c(C)n[nH]c1C
• InChI: InChI=1S/C20H23N7/c1-4-27-20(21-12-23-27)19-18(16-8-6-5-7-9-16)22-13-26(19)11-10-17-14(2)24-25-15(17)3/h5-9,12-13H,4,10-11H2,1-3H3,(H,24,25)
• InChIKey: VTISAUHYHUDVPJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{1-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-4-phenyl-1H-imidazol-5-yl}-1-ethyl-1H-1,2,4-triazole
• IUPAC传统名: 5-{3-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-5-phenylimidazol-4-yl}-1-ethyl-1,2,4-triazole
• 别名: 5-{1-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-4-phenyl-1H-imidazol-5-yl}-1-ethyl-1H-1,2,4-triazole

理论计算性质

JChem

• Acid pKa: 16.232094
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.7604206
• LogD (pH = 7.4): 2.802138
• Log P: 2.8026972
• 摩尔折射率: 129.2751 cm^3
• 极化性: 41.35769 Å^3
• 极化表面积: 77.21 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: 1
• Log P: 3.95
• LOG S: -5.21
• 极化表面积: 77.21 Å^2
• 可自由旋转的化学键: 6