2-{1-[2-(1H-imidazol-4-yl)ethyl]-4-phenyl-1H-imidazol-5-yl}-1-(prop-2-en-1-yl)-1H-1,3-benzodiazole

• ChemBase编号: 494427
• 分子式: C24H22N6
• 平均质量: 394.47168
• 单一同位素质量: 394.19059473
• SMILES: c1(c2c(ncn2CCc2nc[nH]c2)c2ccccc2)nc2c(n1CC=C)cccc2
• Canonical SMILES: C=CCn1c2ccccc2nc1c1n(CCc2c[nH]cn2)cnc1c1ccccc1
• InChI: InChI=1S/C24H22N6/c1-2-13-30-21-11-7-6-10-20(21)28-24(30)23-22(18-8-4-3-5-9-18)27-17-29(23)14-12-19-15-25-16-26-19/h2-11,15-17H,1,12-14H2,(H,25,26)
• InChIKey: XWTZJFQYINASFR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[2-(1H-imidazol-4-yl)ethyl]-4-phenyl-1H-imidazol-5-yl}-1-(prop-2-en-1-yl)-1H-1,3-benzodiazole
• IUPAC传统名: 2-{3-[2-(1H-imidazol-4-yl)ethyl]-5-phenylimidazol-4-yl}-1-(prop-2-en-1-yl)-1,3-benzodiazole
• 别名: 1-allyl-2-{1-[2-(1H-imidazol-4-yl)ethyl]-4-phenyl-1H-imidazol-5-yl}-1H-benzimidazole

理论计算性质

JChem

• Acid pKa: 14.433718
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.3002796
• LogD (pH = 7.4): 4.1504335
• Log P: 4.2219706
• 摩尔折射率: 128.3673 cm^3
• 极化性: 48.02957 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: 3.77
• LOG S: -5.29
• 极化表面积: 64.32 Å^2
• 可自由旋转的化学键: 7