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

• ChemBase编号: 449035
• 分子式: C17H20ClN5
• 平均质量: 329.8272
• 单一同位素质量: 329.14072335
• SMILES: c1(c(n(nc1CC)C)Cl)CN1CC(c2nc3c([nH]2)cccc3)C1
• Canonical SMILES: CCc1nn(c(c1CN1CC(C1)c1nc2c([nH]1)cccc2)Cl)C
• InChI: InChI=1S/C17H20ClN5/c1-3-13-12(16(18)22(2)21-13)10-23-8-11(9-23)17-19-14-6-4-5-7-15(14)20-17/h4-7,11H,3,8-10H2,1-2H3,(H,19,20)
• InChIKey: AOUCYPVUXVLKMI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.153219
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.9415439
• LogD (pH = 7.4): 2.4408097
• Log P: 2.5951667
• 摩尔折射率: 103.1658 cm^3
• 极化性: 36.391937 Å^3
• 极化表面积: 49.74 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: 2.67
• LOG S: -2.88
• 极化表面积: 49.74 Å^2
• 可自由旋转的化学键: 4