ethyl 4-{1-[2-(1H-imidazol-4-yl)ethyl]-4-phenyl-1H-imidazol-5-yl}-1H-pyrazole-3-carboxylate

• ChemBase编号: 395625
• 分子式: C20H20N6O2
• 平均质量: 376.4118
• 单一同位素质量: 376.16477391
• SMILES: c1(c2c(ncn2CCc2nc[nH]c2)c2ccccc2)c(n[nH]c1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1n[nH]cc1c1n(cnc1c1ccccc1)CCc1c[nH]cn1
• InChI: InChI=1S/C20H20N6O2/c1-2-28-20(27)18-16(11-24-25-18)19-17(14-6-4-3-5-7-14)23-13-26(19)9-8-15-10-21-12-22-15/h3-7,10-13H,2,8-9H2,1H3,(H,21,22)(H,24,25)
• InChIKey: FSQXLRGRZMESSN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.243347
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.5089324
• LogD (pH = 7.4): 2.381021
• Log P: 2.453561
• 摩尔折射率: 105.5213 cm^3
• 极化性: 42.067627 Å^3
• 极化表面积: 101.48 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: 5
• 质子供体: 2
• Log P: 2.36
• LOG S: -3.96
• 极化表面积: 101.48 Å^2
• 可自由旋转的化学键: 8