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

• ChemBase编号: 629041
• 分子式: C15H18N4O2
• 平均质量: 286.32902
• 单一同位素质量: 286.14297584
• SMILES: c1(nn(c2c1CNCC2)Cc1ccncc1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nn(c2c1CNCC2)Cc1ccncc1
• InChI: InChI=1S/C15H18N4O2/c1-2-21-15(20)14-12-9-17-8-5-13(12)19(18-14)10-11-3-6-16-7-4-11/h3-4,6-7,17H,2,5,8-10H2,1H3
• InChIKey: ULNRDTLZKJSQML-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-(pyridin-4-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• IUPAC传统名: ethyl 1-(pyridin-4-ylmethyl)-4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• 别名: ethyl 1-(pyridin-4-ylmethyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.6872509
• LogD (pH = 7.4): 0.19231944
• Log P: 0.7435788
• 摩尔折射率: 90.3645 cm^3
• 极化性: 30.117111 Å^3
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.22
• LOG S: 0.54
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 5