5-(5-ethylthiophene-2-carbonyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine

• ChemBase编号: 744586
• 分子式: C13H15N3OS
• 平均质量: 261.3427
• 单一同位素质量: 261.09358312
• SMILES: N1(C(=O)c2sc(cc2)CC)Cc2c([nH]nc2)CC1
• Canonical SMILES: CCc1ccc(s1)C(=O)N1CCc2c(C1)cn[nH]2
• InChI: InChI=1S/C13H15N3OS/c1-2-10-3-4-12(18-10)13(17)16-6-5-11-9(8-16)7-14-15-11/h3-4,7H,2,5-6,8H2,1H3,(H,14,15)
• InChIKey: XSGPGQFEIFQFNG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.975741
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.0343044
• LogD (pH = 7.4): 2.034392
• Log P: 2.0343943
• 摩尔折射率: 72.9975 cm^3
• 极化性: 26.652452 Å^3
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 1.98
• LOG S: -3.85
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 1