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

• ChemBase编号: 574477
• 分子式: C10H15N3O2
• 平均质量: 209.245
• 单一同位素质量: 209.11642674
• SMILES: c1(c2c(n(n1)C)CCNC2)C(=O)OCC
• Canonical SMILES: Cn1nc(c2c1CCNC2)C(=O)OCC
• InChI: InChI=1S/C10H15N3O2/c1-3-15-10(14)9-7-6-11-5-4-8(7)13(2)12-9/h11H,3-6H2,1-2H3
• InChIKey: QDMBFQKQGKWMAO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-methyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• IUPAC传统名: ethyl 1-methyl-4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• 别名: ethyl 1-methyl-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): -2.027775
• LogD (pH = 7.4): -0.31567264
• Log P: 0.23677811
• 摩尔折射率: 67.9088 cm^3
• 极化性: 21.442621 Å^3
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.34
• LOG S: 0.57
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 3