1-ethyl-5-[4-(4H-1,2,4-triazol-4-yl)benzoyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid

• ChemBase编号: 820201
• 分子式: C18H18N6O3
• 平均质量: 366.37392
• 单一同位素质量: 366.14403847
• SMILES: c12c(nn(c1CCN(C2)C(=O)c1ccc(n2cnnc2)cc1)CC)C(=O)O
• Canonical SMILES: CCn1nc(c2c1CCN(C2)C(=O)c1ccc(cc1)n1cnnc1)C(=O)O
• InChI: InChI=1S/C18H18N6O3/c1-2-24-15-7-8-22(9-14(15)16(21-24)18(26)27)17(25)12-3-5-13(6-4-12)23-10-19-20-11-23/h3-6,10-11H,2,7-9H2,1H3,(H,26,27)
• InChIKey: IMZXIRDKLCNARS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.1630206
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.9824865
• LogD (pH = 7.4): -3.0988083
• Log P: 0.07754846
• 摩尔折射率: 121.5407 cm^3
• 极化性: 36.561302 Å^3
• 极化表面积: 106.14 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: 6
• 质子供体: 1
• Log P: -0.61
• LOG S: -2.66
• 极化表面积: 106.14 Å^2
• 可自由旋转的化学键: 4