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

• ChemBase编号: 550168
• 分子式: C13H19N3O2
• 平均质量: 249.30886
• 单一同位素质量: 249.14772686
• SMILES: c1(nn(c2c1CNCC2)CC1CC1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nn(c2c1CNCC2)CC1CC1
• InChI: InChI=1S/C13H19N3O2/c1-2-18-13(17)12-10-7-14-6-5-11(10)16(15-12)8-9-3-4-9/h9,14H,2-8H2,1H3
• InChIKey: CCIOOGYMOVHSIH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-(cyclopropylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• IUPAC传统名: ethyl 1-(cyclopropylmethyl)-4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• 别名: ethyl 1-(cyclopropylmethyl)-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): -1.2449638
• LogD (pH = 7.4): 0.46670595
• Log P: 1.0173554
• 摩尔折射率: 79.8508 cm^3
• 极化性: 26.22623 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: 0.56
• LOG S: -0.49
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 5