ethyl 1-(2-methylpropyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate

• ChemBase编号: 407619
• 分子式: C13H21N3O2
• 平均质量: 251.32474
• 单一同位素质量: 251.16337693
• SMILES: c1(nn(c2c1CNCC2)CC(C)C)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nn(c2c1CNCC2)CC(C)C
• InChI: InChI=1S/C13H21N3O2/c1-4-18-13(17)12-10-7-14-6-5-11(10)16(15-12)8-9(2)3/h9,14H,4-8H2,1-3H3
• InChIKey: YUCUIGQAGAIHAS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-(2-methylpropyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• IUPAC传统名: ethyl 1-(2-methylpropyl)-4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• 别名: ethyl 1-isobutyl-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxylate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.7812489
• LogD (pH = 7.4): 0.93042296
• Log P: 1.4810812
• 摩尔折射率: 81.653 cm^3
• 极化性: 26.947119 Å^3
• 极化表面积: 56.15 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: 4
• 质子供体: 1
• Log P: 1.07
• LOG S: -0.94
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 5