ethyl[2-(5-fluoro-1H-1,3-benzodiazol-2-yl)ethyl](1H-imidazol-2-ylmethyl)amine

• ChemBase编号: 393903
• 分子式: C15H18FN5
• 平均质量: 287.3353232
• 单一同位素质量: 287.15462382
• SMILES: n1c([nH]c2c1cc(cc2)F)CCN(Cc1ncc[nH]1)CC
• Canonical SMILES: CCN(Cc1ncc[nH]1)CCc1nc2c([nH]1)ccc(c2)F
• InChI: InChI=1S/C15H18FN5/c1-2-21(10-15-17-6-7-18-15)8-5-14-19-12-4-3-11(16)9-13(12)20-14/h3-4,6-7,9H,2,5,8,10H2,1H3,(H,17,18)(H,19,20)
• InChIKey: IDBRWVJVXVQHHH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl[2-(5-fluoro-1H-1,3-benzodiazol-2-yl)ethyl](1H-imidazol-2-ylmethyl)amine
• IUPAC传统名: ethyl[2-(5-fluoro-1H-1,3-benzodiazol-2-yl)ethyl](1H-imidazol-2-ylmethyl)amine
• 别名: N-ethyl-2-(5-fluoro-1H-benzimidazol-2-yl)-N-(1H-imidazol-2-ylmethyl)ethanamine

理论计算性质

JChem

• Acid pKa: 12.260185
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.29480097
• LogD (pH = 7.4): 1.404961
• Log P: 1.6897594
• 摩尔折射率: 79.397 cm^3
• 极化性: 31.352314 Å^3
• 极化表面积: 60.6 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: 2
• Log P: 1.84
• LOG S: -1.86
• 极化表面积: 60.6 Å^2
• 可自由旋转的化学键: 6