2-(5-{1-[2-(1H-imidazol-4-yl)ethyl]-1H-imidazol-2-yl}furan-2-yl)-1-methyl-1H-1,3-benzodiazole

• ChemBase编号: 675727
• 分子式: C20H18N6O
• 平均质量: 358.39652
• 单一同位素质量: 358.15420923
• SMILES: c1(nc2c(n1C)cccc2)c1oc(c2n(ccn2)CCc2nc[nH]c2)cc1
• Canonical SMILES: Cn1c(nc2c1cccc2)c1ccc(o1)c1nccn1CCc1c[nH]cn1
• InChI: InChI=1S/C20H18N6O/c1-25-16-5-3-2-4-15(16)24-20(25)18-7-6-17(27-18)19-22-9-11-26(19)10-8-14-12-21-13-23-14/h2-7,9,11-13H,8,10H2,1H3,(H,21,23)
• InChIKey: PXHCMNCMUKYTOJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-{1-[2-(1H-imidazol-4-yl)ethyl]-1H-imidazol-2-yl}furan-2-yl)-1-methyl-1H-1,3-benzodiazole
• IUPAC传统名: 2-(5-{1-[2-(1H-imidazol-4-yl)ethyl]imidazol-2-yl}furan-2-yl)-1-methyl-1,3-benzodiazole
• 别名: 2-(5-{1-[2-(1H-imidazol-4-yl)ethyl]-1H-imidazol-2-yl}-2-furyl)-1-methyl-1H-benzimidazole

理论计算性质

JChem

• Acid pKa: 14.4341135
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6046107
• LogD (pH = 7.4): 2.470876
• Log P: 2.5426621
• 摩尔折射率: 121.9329 cm^3
• 极化性: 40.596813 Å^3
• 极化表面积: 77.46 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.68
• LOG S: -3.25
• 极化表面积: 77.46 Å^2
• 可自由旋转的化学键: 5