ethyl 1-{[1-(1H-1,3-benzodiazol-2-yl)-4-(ethoxycarbonyl)-1H-pyrazol-5-yl]methyl}piperidine-3-carboxylate

• ChemBase编号: 613437
• 分子式: C22H27N5O4
• 平均质量: 425.48088
• 单一同位素质量: 425.20630437
• SMILES: c1(n2c(c(cn2)C(=O)OCC)CN2CC(C(=O)OCC)CCC2)nc2c([nH]1)cccc2
• Canonical SMILES: CCOC(=O)C1CCCN(C1)Cc1c(cnn1c1nc2c([nH]1)cccc2)C(=O)OCC
• InChI: InChI=1S/C22H27N5O4/c1-3-30-20(28)15-8-7-11-26(13-15)14-19-16(21(29)31-4-2)12-23-27(19)22-24-17-9-5-6-10-18(17)25-22/h5-6,9-10,12,15H,3-4,7-8,11,13-14H2,1-2H3,(H,24,25)
• InChIKey: WQKMQXMHHGPYQF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-{[1-(1H-1,3-benzodiazol-2-yl)-4-(ethoxycarbonyl)-1H-pyrazol-5-yl]methyl}piperidine-3-carboxylate
• IUPAC传统名: ethyl 1-{[2-(1H-1,3-benzodiazol-2-yl)-4-(ethoxycarbonyl)pyrazol-3-yl]methyl}piperidine-3-carboxylate
• 别名: ethyl 1-{[1-(1H-benzimidazol-2-yl)-4-(ethoxycarbonyl)-1H-pyrazol-5-yl]methyl}-3-piperidinecarboxylate

理论计算性质

JChem

• Acid pKa: 13.106322
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7399763
• LogD (pH = 7.4): 2.9063342
• Log P: 2.9829755
• 摩尔折射率: 115.7432 cm^3
• 极化性: 45.45612 Å^3
• 极化表面积: 102.34 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 1
• Log P: 4.2
• LOG S: -4.92
• 极化表面积: 102.34 Å^2
• 可自由旋转的化学键: 5