ethyl 2-oxo-5-{[3-(propan-2-yl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]methyl}-2,3-dihydro-1H-imidazole-4-carboxylate

• ChemBase编号: 865587
• 分子式: C16H23N5O3
• 平均质量: 333.38552
• 单一同位素质量: 333.18008962
• SMILES: c1(c([nH]c(=O)[nH]1)CN1Cc2c(n[nH]c2CC1)C(C)C)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1[nH]c(=O)[nH]c1CN1CCc2c(C1)c(n[nH]2)C(C)C
• InChI: InChI=1S/C16H23N5O3/c1-4-24-15(22)14-12(17-16(23)18-14)8-21-6-5-11-10(7-21)13(9(2)3)20-19-11/h9H,4-8H2,1-3H3,(H,19,20)(H2,17,18,23)
• InChIKey: SICDNWSHQZOJJX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-oxo-5-{[3-(propan-2-yl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]methyl}-2,3-dihydro-1H-imidazole-4-carboxylate
• IUPAC传统名: ethyl 5-({3-isopropyl-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}methyl)-2-oxo-1,3-dihydroimidazole-4-carboxylate
• 别名: ethyl 5-[(3-isopropyl-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl)methyl]-2-oxo-2,3-dihydro-1H-imidazole-4-carboxylate

理论计算性质

JChem

• Acid pKa: 8.848992
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.5648642
• LogD (pH = 7.4): 0.9711836
• Log P: 0.9944335
• 摩尔折射率: 91.6476 cm^3
• 极化性: 33.90724 Å^3
• 极化表面积: 99.35 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: 5
• 质子供体: 3
• Log P: 1.83
• LOG S: -3.19
• 极化表面积: 106.87 Å^2
• 可自由旋转的化学键: 6