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

• ChemBase编号: 460621
• 分子式: C16H19N3O5S
• 平均质量: 365.40416
• 单一同位素质量: 365.10454172
• SMILES: c12c(nn(c1CCN(C(=O)c1c(cc(s1)C)OC)C2)CCO)C(=O)O
• Canonical SMILES: OCCn1nc(c2c1CCN(C2)C(=O)c1sc(cc1OC)C)C(=O)O
• InChI: InChI=1S/C16H19N3O5S/c1-9-7-12(24-2)14(25-9)15(21)18-4-3-11-10(8-18)13(16(22)23)17-19(11)5-6-20/h7,20H,3-6,8H2,1-2H3,(H,22,23)
• InChIKey: UQXJVESEPZLELB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.1320035
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.4322253
• LogD (pH = 7.4): -2.547577
• Log P: 0.90916175
• 摩尔折射率: 103.3292 cm^3
• 极化性: 34.06671 Å^3
• 极化表面积: 104.89 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: 0.17
• LOG S: -3.32
• 极化表面积: 104.89 Å^2
• 可自由旋转的化学键: 5