ethyl 1-methyl-5-[3-(5-methylthiophen-2-yl)-1H-pyrazole-5-carbonyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate

• ChemBase编号: 505001
• 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)c1sc(cc1)C)C2)C)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nn(c2c1CN(CC2)C(=O)c1[nH]nc(c1)c1ccc(s1)C)C
• InChI: InChI=1S/C19H21N5O3S/c1-4-27-19(26)17-12-10-24(8-7-15(12)23(3)22-17)18(25)14-9-13(20-21-14)16-6-5-11(2)28-16/h5-6,9H,4,7-8,10H2,1-3H3,(H,20,21)
• InChIKey: UAXUUGXRILRSLX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-methyl-5-[3-(5-methylthiophen-2-yl)-1H-pyrazole-5-carbonyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• IUPAC传统名: ethyl 1-methyl-5-[5-(5-methylthiophen-2-yl)-2H-pyrazole-3-carbonyl]-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• 别名: ethyl 1-methyl-5-{[3-(5-methyl-2-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: 8.959674
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3810127
• LogD (pH = 7.4): 2.3696485
• Log P: 2.3811646
• 摩尔折射率: 118.4205 cm^3
• 极化性: 40.626984 Å^3
• 极化表面积: 93.11 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: 6
• 质子供体: 1
• Log P: 3.3
• LOG S: -6.57
• 极化表面积: 93.11 Å^2
• 可自由旋转的化学键: 3