4-{[2-(5-fluoro-1H-1,3-benzodiazol-2-yl)pyrrolidin-1-yl]methyl}benzonitrile

• ChemBase编号: 658686
• 分子式: C19H17FN4
• 平均质量: 320.3634832
• 单一同位素质量: 320.14372478
• SMILES: c1(nc2c([nH]1)ccc(c2)F)C1N(Cc2ccc(C#N)cc2)CCC1
• Canonical SMILES: N#Cc1ccc(cc1)CN1CCCC1c1nc2c([nH]1)ccc(c2)F
• InChI: InChI=1S/C19H17FN4/c20-15-7-8-16-17(10-15)23-19(22-16)18-2-1-9-24(18)12-14-5-3-13(11-21)4-6-14/h3-8,10,18H,1-2,9,12H2,(H,22,23)
• InChIKey: RQBQCRYASFWAJX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[2-(5-fluoro-1H-1,3-benzodiazol-2-yl)pyrrolidin-1-yl]methyl}benzonitrile
• IUPAC传统名: 4-{[2-(5-fluoro-1H-1,3-benzodiazol-2-yl)pyrrolidin-1-yl]methyl}benzonitrile
• 别名: 4-{[2-(5-fluoro-1H-benzimidazol-2-yl)-1-pyrrolidinyl]methyl}benzonitrile

理论计算性质

JChem

• Acid pKa: 11.477276
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0997496
• LogD (pH = 7.4): 3.4667666
• Log P: 3.6150923
• 摩尔折射率: 90.6751 cm^3
• 极化性: 35.7228 Å^3
• 极化表面积: 55.71 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.78
• LOG S: -3.17
• 极化表面积: 55.71 Å^2
• 可自由旋转的化学键: 3