ethyl 5-{2-azabicyclo[2.2.1]heptan-2-ylmethyl}-1-(1H-1,3-benzodiazol-2-yl)-1H-pyrazole-4-carboxylate

• ChemBase编号: 316292
• 分子式: C20H23N5O2
• 平均质量: 365.42892
• 单一同位素质量: 365.185175
• SMILES: c1(n(c2nc3c([nH]2)cccc3)ncc1C(=O)OCC)CN1C2CC(C1)CC2
• Canonical SMILES: CCOC(=O)c1cnn(c1CN1CC2CC1CC2)c1nc2c([nH]1)cccc2
• InChI: InChI=1S/C20H23N5O2/c1-2-27-19(26)15-10-21-25(20-22-16-5-3-4-6-17(16)23-20)18(15)12-24-11-13-7-8-14(24)9-13/h3-6,10,13-14H,2,7-9,11-12H2,1H3,(H,22,23)
• InChIKey: NMYCMQGMWCUMDQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 5-{2-azabicyclo[2.2.1]heptan-2-ylmethyl}-1-(1H-1,3-benzodiazol-2-yl)-1H-pyrazole-4-carboxylate
• IUPAC传统名: ethyl 5-{2-azabicyclo[2.2.1]heptan-2-ylmethyl}-1-(1H-1,3-benzodiazol-2-yl)pyrazole-4-carboxylate
• 别名: ethyl 5-(2-azabicyclo[2.2.1]hept-2-ylmethyl)-1-(1H-benzimidazol-2-yl)-1H-pyrazole-4-carboxylate

理论计算性质

JChem

• Acid pKa: 13.106488
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.192673
• LogD (pH = 7.4): 2.7855926
• Log P: 3.0528286
• 摩尔折射率: 102.5498 cm^3
• 极化性: 40.2705 Å^3
• 极化表面积: 76.04 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.78
• LOG S: -3.72
• 极化表面积: 76.04 Å^2
• 可自由旋转的化学键: 4