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

• ChemBase编号: 789118
• 分子式: C20H20N6O2
• 平均质量: 376.4118
• 单一同位素质量: 376.16477391
• SMILES: c1(c2n(cnc2c2ccccc2)Cc2[nH]nc(c2)C)c(n[nH]c1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1n[nH]cc1c1n(cnc1c1ccccc1)Cc1[nH]nc(c1)C
• InChI: InChI=1S/C20H20N6O2/c1-3-28-20(27)18-16(10-22-25-18)19-17(14-7-5-4-6-8-14)21-12-26(19)11-15-9-13(2)23-24-15/h4-10,12H,3,11H2,1-2H3,(H,22,25)(H,23,24)
• InChIKey: ODBZPRZLHPDGFX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.231802
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.5152745
• LogD (pH = 7.4): 2.607129
• Log P: 2.6091018
• 摩尔折射率: 106.5457 cm^3
• 极化性: 42.05609 Å^3
• 极化表面积: 101.48 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.8
• LOG S: -4.33
• 极化表面积: 101.48 Å^2
• 可自由旋转的化学键: 7