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

• ChemBase编号: 764543
• 分子式: C19H20FN5
• 平均质量: 337.3940032
• 单一同位素质量: 337.17027389
• SMILES: c1(nc2c([nH]1)ccc(c2)F)C1N(Cc2cn(c(c2)C#N)CC)CCC1
• Canonical SMILES: N#Cc1cc(cn1CC)CN1CCCC1c1nc2c([nH]1)ccc(c2)F
• InChI: InChI=1S/C19H20FN5/c1-2-24-11-13(8-15(24)10-21)12-25-7-3-4-18(25)19-22-16-6-5-14(20)9-17(16)23-19/h5-6,8-9,11,18H,2-4,7,12H2,1H3,(H,22,23)
• InChIKey: UFIIHNLSJDMOEE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.47727
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8709534
• LogD (pH = 7.4): 3.096188
• Log P: 3.1954615
• 摩尔折射率: 94.9567 cm^3
• 极化性: 37.030415 Å^3
• 极化表面积: 60.64 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: 1
• Log P: 2.42
• LOG S: -2.98
• 极化表面积: 60.64 Å^2
• 可自由旋转的化学键: 4