2-{1-[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]azetidin-3-yl}-1H-1,3-benzodiazole

• ChemBase编号: 653093
• 分子式: C15H18N6
• 平均质量: 282.34362
• 单一同位素质量: 282.15929461
• SMILES: c1(nc2c([nH]1)cccc2)C1CN(Cc2ncnn2CC)C1
• Canonical SMILES: CCn1ncnc1CN1CC(C1)c1nc2c([nH]1)cccc2
• InChI: InChI=1S/C15H18N6/c1-2-21-14(16-10-17-21)9-20-7-11(8-20)15-18-12-5-3-4-6-13(12)19-15/h3-6,10-11H,2,7-9H2,1H3,(H,18,19)
• InChIKey: BCIMILZDVNCNOE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.153178
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.30846846
• LogD (pH = 7.4): 1.1577333
• Log P: 1.1876601
• 摩尔折射率: 92.3912 cm^3
• 极化性: 31.85162 Å^3
• 极化表面积: 62.63 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: 4
• 质子供体: 1
• Log P: 1.46
• LOG S: -1.5
• 极化表面积: 62.63 Å^2
• 可自由旋转的化学键: 4