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

• ChemBase编号: 437693
• 分子式: C17H21N5O3
• 平均质量: 343.38034
• 单一同位素质量: 343.16443956
• SMILES: c12c(nn(c1CCN(C(=O)c1c(ncnc1)CCC)C2)CC)C(=O)O
• Canonical SMILES: CCCc1ncncc1C(=O)N1CCc2c(C1)c(nn2CC)C(=O)O
• InChI: InChI=1S/C17H21N5O3/c1-3-5-13-11(8-18-10-19-13)16(23)21-7-6-14-12(9-21)15(17(24)25)20-22(14)4-2/h8,10H,3-7,9H2,1-2H3,(H,24,25)
• InChIKey: HUWSCFHGBQKTQG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.136034
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.4332019
• LogD (pH = 7.4): -2.5487347
• Log P: 0.90796506
• 摩尔折射率: 103.8598 cm^3
• 极化性: 34.043285 Å^3
• 极化表面积: 101.21 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: 1
• Log P: -0.21
• LOG S: -2.83
• 极化表面积: 101.21 Å^2
• 可自由旋转的化学键: 5