5-[2-(2,5-dioxo-1-propylimidazolidin-4-yl)acetyl]-1-methyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid

• ChemBase编号: 654414
• 分子式: C16H21N5O5
• 平均质量: 363.36844
• 单一同位素质量: 363.1542688
• SMILES: c12c(nn(c1CCN(C2)C(=O)CC1C(=O)N(C(=O)N1)CCC)C)C(=O)O
• Canonical SMILES: CCCN1C(=O)NC(C1=O)CC(=O)N1CCc2c(C1)c(nn2C)C(=O)O
• InChI: InChI=1S/C16H21N5O5/c1-3-5-21-14(23)10(17-16(21)26)7-12(22)20-6-4-11-9(8-20)13(15(24)25)18-19(11)2/h10H,3-8H2,1-2H3,(H,17,26)(H,24,25)
• InChIKey: SGDUONJVVDISOW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 质子供体: 2
• Log P: -1.2
• LOG S: -2.13
• 极化表面积: 124.84 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 6

JChem

• LogD (pH = 5.5): -3.1937692
• LogD (pH = 7.4): -4.309606
• Log P: -0.85289764
• 摩尔折射率: 101.058 cm^3
• 极化性: 33.88339 Å^3
• 极化表面积: 124.84 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 3.1321843
• 质子受体: 6
• 质子供体: 2