5-(4-ethyl-2-methyl-1,3-thiazole-5-carbonyl)-1-(2-hydroxyethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid

• ChemBase编号: 761631
• 分子式: C16H20N4O4S
• 平均质量: 364.4194
• 单一同位素质量: 364.12052614
• SMILES: c12c(nn(c1CCN(C(=O)c1c(nc(s1)C)CC)C2)CCO)C(=O)O
• Canonical SMILES: OCCn1nc(c2c1CCN(C2)C(=O)c1sc(nc1CC)C)C(=O)O
• InChI: InChI=1S/C16H20N4O4S/c1-3-11-14(25-9(2)17-11)15(22)19-5-4-12-10(8-19)13(16(23)24)18-20(12)6-7-21/h21H,3-8H2,1-2H3,(H,23,24)
• InChIKey: JDBBQBBLSAGOGD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(4-ethyl-2-methyl-1,3-thiazole-5-carbonyl)-1-(2-hydroxyethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
• IUPAC传统名: 5-(4-ethyl-2-methyl-1,3-thiazole-5-carbonyl)-1-(2-hydroxyethyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
• 别名: 5-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)carbonyl]-1-(2-hydroxyethyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.1499233
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.0868783
• LogD (pH = 7.4): -3.2023978
• Log P: 0.033697966
• 摩尔折射率: 103.5714 cm^3
• 极化性: 34.26216 Å^3
• 极化表面积: 108.55 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: 2
• Log P: -1.0
• LOG S: -2.31
• 极化表面积: 108.55 Å^2
• 可自由旋转的化学键: 5