N-[2-(ethylsulfanyl)phenyl]-3-(hydroxymethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carboxamide

• ChemBase编号: 390901
• 分子式: C16H20N4O2S
• 平均质量: 332.4206
• 单一同位素质量: 332.1306969
• SMILES: c12c([nH]nc2CO)CCN(C(=O)Nc2c(SCC)cccc2)C1
• Canonical SMILES: CCSc1ccccc1NC(=O)N1CCc2c(C1)c(CO)n[nH]2
• InChI: InChI=1S/C16H20N4O2S/c1-2-23-15-6-4-3-5-13(15)17-16(22)20-8-7-12-11(9-20)14(10-21)19-18-12/h3-6,21H,2,7-10H2,1H3,(H,17,22)(H,18,19)
• InChIKey: MNKLDVCODLJTIE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(ethylsulfanyl)phenyl]-3-(hydroxymethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carboxamide
• IUPAC传统名: N-[2-(ethylsulfanyl)phenyl]-3-(hydroxymethyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine-5-carboxamide
• 别名: N-[2-(ethylthio)phenyl]-3-(hydroxymethyl)-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 12.016641
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 1.2799603
• LogD (pH = 7.4): 1.279967
• Log P: 1.2799773
• 摩尔折射率: 94.839 cm^3
• 极化性: 34.89499 Å^3
• 极化表面积: 81.25 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 0.68
• LOG S: -2.21
• 极化表面积: 81.25 Å^2
• 可自由旋转的化学键: 4