ethyl 1-ethyl-5-[3-(thiophen-3-yl)-1H-pyrazole-5-carbonyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate

• ChemBase编号: 397520
• 分子式: C19H21N5O3S
• 平均质量: 399.46674
• 单一同位素质量: 399.13651056
• SMILES: c12c(nn(c1CCN(C(=O)c1cc(n[nH]1)c1cscc1)C2)CC)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nn(c2c1CN(CC2)C(=O)c1[nH]nc(c1)c1cscc1)CC
• InChI: InChI=1S/C19H21N5O3S/c1-3-24-16-5-7-23(10-13(16)17(22-24)19(26)27-4-2)18(25)15-9-14(20-21-15)12-6-8-28-11-12/h6,8-9,11H,3-5,7,10H2,1-2H3,(H,20,21)
• InChIKey: VWZIQWSPGVDTNC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-ethyl-5-[3-(thiophen-3-yl)-1H-pyrazole-5-carbonyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• IUPAC传统名: ethyl 1-ethyl-5-[5-(thiophen-3-yl)-2H-pyrazole-3-carbonyl]-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• 别名: ethyl 1-ethyl-5-{[3-(3-thienyl)-1H-pyrazol-5-yl]carbonyl}-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxylate

理论计算性质

JChem

• Acid pKa: 9.236103
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.095315
• LogD (pH = 7.4): 2.0892718
• Log P: 2.0954056
• 摩尔折射率: 118.3287 cm^3
• 极化性: 40.69877 Å^3
• 极化表面积: 93.11 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.12
• LOG S: -6.26
• 极化表面积: 93.11 Å^2
• 可自由旋转的化学键: 3