5-fluoro-2-(1-{[1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}pyrrolidin-2-yl)-1H-1,3-benzodiazole

• ChemBase编号: 781728
• 分子式: C18H22FN5O
• 平均质量: 343.3985832
• 单一同位素质量: 343.18083857
• SMILES: c1(nc2c([nH]1)ccc(c2)F)C1N(Cc2n(cnc2)CCOC)CCC1
• Canonical SMILES: COCCn1cncc1CN1CCCC1c1nc2c([nH]1)ccc(c2)F
• InChI: InChI=1S/C18H22FN5O/c1-25-8-7-24-12-20-10-14(24)11-23-6-2-3-17(23)18-21-15-5-4-13(19)9-16(15)22-18/h4-5,9-10,12,17H,2-3,6-8,11H2,1H3,(H,21,22)
• InChIKey: JZEYTFLWPYZBNO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-fluoro-2-(1-{[1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}pyrrolidin-2-yl)-1H-1,3-benzodiazole
• IUPAC传统名: 5-fluoro-2-(1-{[3-(2-methoxyethyl)imidazol-4-yl]methyl}pyrrolidin-2-yl)-1H-1,3-benzodiazole
• 别名: 5-fluoro-2-(1-{[1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}-2-pyrrolidinyl)-1H-benzimidazole

理论计算性质

JChem

• Acid pKa: 11.477252
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.6010734
• LogD (pH = 7.4): 1.6648388
• Log P: 1.7372277
• 摩尔折射率: 93.726 cm^3
• 极化性: 36.84067 Å^3
• 极化表面积: 58.97 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: 4
• 质子供体: 1
• Log P: 0.72
• LOG S: -1.31
• 极化表面积: 58.97 Å^2
• 可自由旋转的化学键: 6