1-[2-(1H-imidazol-4-yl)ethyl]-4-phenyl-5-[1-(propan-2-yl)-1H-pyrazol-4-yl]-1H-imidazole

• ChemBase编号: 349859
• 分子式: C20H22N6
• 平均质量: 346.42888
• 单一同位素质量: 346.19059473
• SMILES: c1(c2c(ncn2CCc2nc[nH]c2)c2ccccc2)cn(nc1)C(C)C
• Canonical SMILES: CC(n1ncc(c1)c1n(cnc1c1ccccc1)CCc1c[nH]cn1)C
• InChI: InChI=1S/C20H22N6/c1-15(2)26-12-17(10-24-26)20-19(16-6-4-3-5-7-16)23-14-25(20)9-8-18-11-21-13-22-18/h3-7,10-15H,8-9H2,1-2H3,(H,21,22)
• InChIKey: IANPDJMXRGTPLU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(1H-imidazol-4-yl)ethyl]-4-phenyl-5-[1-(propan-2-yl)-1H-pyrazol-4-yl]-1H-imidazole
• IUPAC传统名: 1-[2-(1H-imidazol-4-yl)ethyl]-5-(1-isopropylpyrazol-4-yl)-4-phenylimidazole
• 别名: 4-{1-[2-(1H-imidazol-4-yl)ethyl]-4-phenyl-1H-imidazol-5-yl}-1-isopropyl-1H-pyrazole

理论计算性质

JChem

• Acid pKa: 14.434437
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8229887
• LogD (pH = 7.4): 2.7319179
• Log P: 2.8044848
• 摩尔折射率: 113.5028 cm^3
• 极化性: 41.289406 Å^3
• 极化表面积: 64.32 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: 3
• 质子供体: 1
• Log P: 2.41
• LOG S: -3.79
• 极化表面积: 64.32 Å^2
• 可自由旋转的化学键: 6