N-ethyl-1-[(3-methoxyphenyl)methyl]-5-[2-(methylsulfanyl)acetyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide

• ChemBase编号: 320511
• 分子式: C20H26N4O3S
• 平均质量: 402.51044
• 单一同位素质量: 402.17256171
• SMILES: c12c(nn(c1CCN(C2)C(=O)CSC)Cc1cc(OC)ccc1)C(=O)NCC
• Canonical SMILES: CSCC(=O)N1CCc2c(C1)c(nn2Cc1cccc(c1)OC)C(=O)NCC
• InChI: InChI=1S/C20H26N4O3S/c1-4-21-20(26)19-16-12-23(18(25)13-28-3)9-8-17(16)24(22-19)11-14-6-5-7-15(10-14)27-2/h5-7,10H,4,8-9,11-13H2,1-3H3,(H,21,26)
• InChIKey: ARAGUWWFNVZGPT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-1-[(3-methoxyphenyl)methyl]-5-[2-(methylsulfanyl)acetyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC传统名: N-ethyl-1-[(3-methoxyphenyl)methyl]-5-[2-(methylsulfanyl)acetyl]-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: N-ethyl-1-(3-methoxybenzyl)-5-[(methylthio)acetyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.9935255
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2979356
• LogD (pH = 7.4): 1.2979362
• Log P: 1.2979363
• 摩尔折射率: 122.9805 cm^3
• 极化性: 42.143497 Å^3
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.05
• LOG S: -4.68
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 4