ethyl 5-(5-ethyl-1,2-oxazole-3-carbonyl)-1-(pyridin-2-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate

• ChemBase编号: 777655
• 分子式: C21H23N5O4
• 平均质量: 409.43842
• 单一同位素质量: 409.17500424
• SMILES: c12c(nn(c1CCN(C(=O)c1noc(c1)CC)C2)Cc1ncccc1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nn(c2c1CN(CC2)C(=O)c1noc(c1)CC)Cc1ccccn1
• InChI: InChI=1S/C21H23N5O4/c1-3-15-11-17(24-30-15)20(27)25-10-8-18-16(13-25)19(21(28)29-4-2)23-26(18)12-14-7-5-6-9-22-14/h5-7,9,11H,3-4,8,10,12-13H2,1-2H3
• InChIKey: LNAROFUZJLHWIR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 5-(5-ethyl-1,2-oxazole-3-carbonyl)-1-(pyridin-2-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• IUPAC传统名: ethyl 5-(5-ethyl-1,2-oxazole-3-carbonyl)-1-(pyridin-2-ylmethyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• 别名: ethyl 5-[(5-ethyl-3-isoxazolyl)carbonyl]-1-(2-pyridinylmethyl)-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): 1.7087083
• LogD (pH = 7.4): 1.7609353
• Log P: 1.7616469
• 摩尔折射率: 120.8224 cm^3
• 极化性: 40.77009 Å^3
• 极化表面积: 103.35 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 0
• Log P: 1.42
• LOG S: -5.08
• 极化表面积: 103.35 Å^2
• 可自由旋转的化学键: 4