ethyl 4-[4-phenyl-1-(pyridin-3-ylmethyl)-1H-imidazol-5-yl]-1H-pyrazole-3-carboxylate

• ChemBase编号: 861561
• 分子式: C21H19N5O2
• 平均质量: 373.40786
• 单一同位素质量: 373.15387487
• SMILES: c1(c2n(cnc2c2ccccc2)Cc2cnccc2)c(n[nH]c1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1n[nH]cc1c1n(cnc1c1ccccc1)Cc1cccnc1
• InChI: InChI=1S/C21H19N5O2/c1-2-28-21(27)19-17(12-24-25-19)20-18(16-8-4-3-5-9-16)23-14-26(20)13-15-7-6-10-22-11-15/h3-12,14H,2,13H2,1H3,(H,24,25)
• InChIKey: KXONZFSKPDVJQV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.234153
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.7773676
• LogD (pH = 7.4): 3.031205
• Log P: 3.035874
• 摩尔折射率: 106.2324 cm^3
• 极化性: 42.60804 Å^3
• 极化表面积: 85.69 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: 1
• Log P: 2.93
• LOG S: -3.13
• 极化表面积: 85.69 Å^2
• 可自由旋转的化学键: 7