2-{[3-(pyridin-3-yl)azetidin-1-yl]methyl}-1H-1,3-benzodiazole

• ChemBase编号: 660942
• 分子式: C16H16N4
• 平均质量: 264.32504
• 单一同位素质量: 264.13749653
• SMILES: n1c([nH]c2c1cccc2)CN1CC(C1)c1cnccc1
• Canonical SMILES: c1ccc(cn1)C1CN(C1)Cc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C16H16N4/c1-2-6-15-14(5-1)18-16(19-15)11-20-9-13(10-20)12-4-3-7-17-8-12/h1-8,13H,9-11H2,(H,18,19)
• InChIKey: XWYGQBAVEMALRA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[3-(pyridin-3-yl)azetidin-1-yl]methyl}-1H-1,3-benzodiazole
• IUPAC传统名: 2-{[3-(pyridin-3-yl)azetidin-1-yl]methyl}-1H-1,3-benzodiazole
• 别名: 2-[(3-pyridin-3-ylazetidin-1-yl)methyl]-1H-benzimidazole

理论计算性质

JChem

• Acid pKa: 11.48042
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.34886336
• LogD (pH = 7.4): 1.4826689
• Log P: 1.5579572
• 摩尔折射率: 78.0891 cm^3
• 极化性: 31.473186 Å^3
• 极化表面积: 44.81 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: 1.8
• LOG S: -0.36
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 3