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

• ChemBase编号: 604839
• 分子式: C15H17N5
• 平均质量: 267.32898
• 单一同位素质量: 267.14839557
• SMILES: c1(nc2c([nH]1)cccc2)C1CN(Cc2n(cnc2)C)C1
• Canonical SMILES: Cn1cncc1CN1CC(C1)c1nc2c([nH]1)cccc2
• InChI: InChI=1S/C15H17N5/c1-19-10-16-6-12(19)9-20-7-11(8-20)15-17-13-4-2-3-5-14(13)18-15/h2-6,10-11H,7-9H2,1H3,(H,17,18)
• InChIKey: KLZHBGLBEFZNKN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.153205
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.6929116
• LogD (pH = 7.4): 0.7850792
• Log P: 1.0415524
• 摩尔折射率: 77.9671 cm^3
• 极化性: 30.911661 Å^3
• 极化表面积: 49.74 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: 0.41
• LOG S: -0.49
• 极化表面积: 49.74 Å^2
• 可自由旋转的化学键: 3