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

• ChemBase编号: 701431
• 分子式: C18H22N4O3
• 平均质量: 342.39228
• 单一同位素质量: 342.16919058
• SMILES: c12c(nn(c1CCN(C2)C(=O)c1cc(ncc1)CCC)CC)C(=O)O
• Canonical SMILES: CCCc1nccc(c1)C(=O)N1CCc2c(C1)c(nn2CC)C(=O)O
• InChI: InChI=1S/C18H22N4O3/c1-3-5-13-10-12(6-8-19-13)17(23)21-9-7-15-14(11-21)16(18(24)25)20-22(15)4-2/h6,8,10H,3-5,7,9,11H2,1-2H3,(H,24,25)
• InChIKey: SICDWNJGQRSUEK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.0550296
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.6949927
• LogD (pH = 7.4): -1.835884
• Log P: 0.6033495
• 摩尔折射率: 105.0386 cm^3
• 极化性: 34.89341 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: 0.54
• LOG S: -2.16
• 极化表面积: 88.32 Å^2
• 可自由旋转的化学键: 5