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

• ChemBase编号: 579878
• 分子式: C17H21N5
• 平均质量: 295.38214
• 单一同位素质量: 295.1796957
• SMILES: c1(nc2c([nH]1)cccc2)C1CN(C1)Cc1n(ccn1)CCC
• Canonical SMILES: CCCn1ccnc1CN1CC(C1)c1nc2c([nH]1)cccc2
• InChI: InChI=1S/C17H21N5/c1-2-8-22-9-7-18-16(22)12-21-10-13(11-21)17-19-14-5-3-4-6-15(14)20-17/h3-7,9,13H,2,8,10-12H2,1H3,(H,19,20)
• InChIKey: JFDDNOFVLJOJJB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.153179
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.7313108
• LogD (pH = 7.4): 2.0009236
• Log P: 2.074048
• 摩尔折射率: 86.6892 cm^3
• 极化性: 34.60358 Å^3
• 极化表面积: 49.74 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.47
• LOG S: -2.46
• 极化表面积: 49.74 Å^2
• 可自由旋转的化学键: 5