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

• ChemBase编号: 343410
• 分子式: C15H14N6
• 平均质量: 278.31186
• 单一同位素质量: 278.12799448
• SMILES: c1(nc2c([nH]1)cccc2)c1n(ccn1)CCc1nc[nH]c1
• Canonical SMILES: c1[nH]cc(n1)CCn1ccnc1c1nc2c([nH]1)cccc2
• InChI: InChI=1S/C15H14N6/c1-2-4-13-12(3-1)19-14(20-13)15-17-6-8-21(15)7-5-11-9-16-10-18-11/h1-4,6,8-10H,5,7H2,(H,16,18)(H,19,20)
• InChIKey: CEKZKXRNNBRLEM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.156075
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.7731388
• LogD (pH = 7.4): 1.6193478
• Log P: 1.691513
• 摩尔折射率: 99.6316 cm^3
• 极化性: 30.991669 Å^3
• 极化表面积: 75.18 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.04
• LOG S: -2.97
• 极化表面积: 75.18 Å^2
• 可自由旋转的化学键: 4