2-({3-ethyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}methyl)-1H-1,3-benzodiazole

• ChemBase编号: 405897
• 分子式: C16H19N5
• 平均质量: 281.35556
• 单一同位素质量: 281.16404563
• SMILES: c12c([nH]nc1CC)CCN(C2)Cc1nc2c([nH]1)cccc2
• Canonical SMILES: CCc1n[nH]c2c1CN(CC2)Cc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C16H19N5/c1-2-12-11-9-21(8-7-13(11)20-19-12)10-16-17-14-5-3-4-6-15(14)18-16/h3-6H,2,7-10H2,1H3,(H,17,18)(H,19,20)
• InChIKey: PMTDQXBGSVCBAG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({3-ethyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}methyl)-1H-1,3-benzodiazole
• IUPAC传统名: 2-({3-ethyl-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}methyl)-1H-1,3-benzodiazole
• 别名: 5-(1H-benzimidazol-2-ylmethyl)-3-ethyl-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• Acid pKa: 11.479938
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.49446177
• LogD (pH = 7.4): 1.7594445
• Log P: 1.8658185
• 摩尔折射率: 83.6541 cm^3
• 极化性: 32.749126 Å^3
• 极化表面积: 60.6 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: 2
• Log P: 2.12
• LOG S: -2.05
• 极化表面积: 60.6 Å^2
• 可自由旋转的化学键: 3