ethyl 1-ethyl-5-{[4-(pyrimidin-2-yloxy)phenyl]methyl}-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate

• ChemBase编号: 389575
• 分子式: C22H25N5O3
• 平均质量: 407.4656
• 单一同位素质量: 407.19573969
• SMILES: c12c(nn(c1CCN(C2)Cc1ccc(Oc2ncccn2)cc1)CC)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nn(c2c1CN(CC2)Cc1ccc(cc1)Oc1ncccn1)CC
• InChI: InChI=1S/C22H25N5O3/c1-3-27-19-10-13-26(15-18(19)20(25-27)21(28)29-4-2)14-16-6-8-17(9-7-16)30-22-23-11-5-12-24-22/h5-9,11-12H,3-4,10,13-15H2,1-2H3
• InChIKey: NMIAVMQGDICXSH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-ethyl-5-{[4-(pyrimidin-2-yloxy)phenyl]methyl}-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• IUPAC传统名: ethyl 1-ethyl-5-{[4-(pyrimidin-2-yloxy)phenyl]methyl}-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• 别名: ethyl 1-ethyl-5-[4-(2-pyrimidinyloxy)benzyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxylate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.1927252
• LogD (pH = 7.4): 2.9311159
• Log P: 2.95667
• 摩尔折射率: 125.4158 cm^3
• 极化性: 43.24195 Å^3
• 极化表面积: 82.37 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 0
• Log P: 2.98
• LOG S: -3.83
• 极化表面积: 82.37 Å^2
• 可自由旋转的化学键: 5