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

• ChemBase编号: 393777
• 分子式: C20H23N7
• 平均质量: 361.44352
• 单一同位素质量: 361.20149377
• SMILES: c1(c2ncnn2CC)n(cnc1c1ccccc1)C(Cc1[nH]nc(c1)C)C
• Canonical SMILES: CCn1ncnc1c1c(ncn1C(Cc1[nH]nc(c1)C)C)c1ccccc1
• 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)15(3)11-17-10-14(2)24-25-17/h5-10,12-13,15H,4,11H2,1-3H3,(H,24,25)
• InChIKey: JJPYWJAJWQTUMW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.1673
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.671389
• LogD (pH = 7.4): 2.7104878
• Log P: 2.7110105
• 摩尔折射率: 128.5321 cm^3
• 极化性: 41.437202 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: 3.84
• LOG S: -5.12
• 极化表面积: 77.21 Å^2
• 可自由旋转的化学键: 6