5-{2-[2-(ethylsulfanyl)-1,3-thiazol-4-yl]acetyl}-1-methyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid

• ChemBase编号: 403380
• 分子式: C15H18N4O3S2
• 平均质量: 366.45842
• 单一同位素质量: 366.08203246
• SMILES: c12c(nn(c1CCN(C2)C(=O)Cc1nc(sc1)SCC)C)C(=O)O
• Canonical SMILES: CCSc1scc(n1)CC(=O)N1CCc2c(C1)c(nn2C)C(=O)O
• InChI: InChI=1S/C15H18N4O3S2/c1-3-23-15-16-9(8-24-15)6-12(20)19-5-4-11-10(7-19)13(14(21)22)17-18(11)2/h8H,3-7H2,1-2H3,(H,21,22)
• InChIKey: WRMXHOBEOXXSRA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{2-[2-(ethylsulfanyl)-1,3-thiazol-4-yl]acetyl}-1-methyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
• IUPAC传统名: 5-{2-[2-(ethylsulfanyl)-1,3-thiazol-4-yl]acetyl}-1-methyl-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
• 别名: 5-{[2-(ethylthio)-1,3-thiazol-4-yl]acetyl}-1-methyl-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.136713
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.55232614
• LogD (pH = 7.4): -1.6681443
• Log P: 1.7884984
• 摩尔折射率: 104.5453 cm^3
• 极化性: 35.176773 Å^3
• 极化表面积: 88.32 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: 5
• 质子供体: 1
• Log P: 0.87
• LOG S: -2.62
• 极化表面积: 88.32 Å^2
• 可自由旋转的化学键: 5