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

• ChemBase编号: 664478
• 分子式: C17H22FN5
• 平均质量: 315.3884832
• 单一同位素质量: 315.18592395
• SMILES: n1c([nH]c2c1cc(cc2)F)CCN(Cc1n(ccn1)CCC)C
• Canonical SMILES: CCCn1ccnc1CN(CCc1nc2c([nH]1)ccc(c2)F)C
• InChI: InChI=1S/C17H22FN5/c1-3-8-23-10-7-19-17(23)12-22(2)9-6-16-20-14-5-4-13(18)11-15(14)21-16/h4-5,7,10-11H,3,6,8-9,12H2,1-2H3,(H,20,21)
• InChIKey: NKMGWGRBMDJJPN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.510706
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.62148005
• LogD (pH = 7.4): 2.2438352
• Log P: 2.435958
• 摩尔折射率: 88.8177 cm^3
• 极化性: 34.95466 Å^3
• 极化表面积: 49.74 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.98
• LOG S: -3.04
• 极化表面积: 49.74 Å^2
• 可自由旋转的化学键: 7