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

• ChemBase编号: 376139
• 分子式: C16H22N6O3
• 平均质量: 346.38428
• 单一同位素质量: 346.17533859
• SMILES: c12c(nn(c1CCN(C(=O)c1c(nc[nH]1)C)C2)CCN(C)C)C(=O)O
• Canonical SMILES: CN(CCn1nc(c2c1CCN(C2)C(=O)c1[nH]cnc1C)C(=O)O)C
• InChI: InChI=1S/C16H22N6O3/c1-10-13(18-9-17-10)15(23)21-5-4-12-11(8-21)14(16(24)25)19-22(12)7-6-20(2)3/h9H,4-8H2,1-3H3,(H,17,18)(H,24,25)
• InChIKey: OAYXKEVLXXFOMW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(dimethylamino)ethyl]-5-(4-methyl-1H-imidazole-5-carbonyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
• IUPAC传统名: 1-[2-(dimethylamino)ethyl]-5-(5-methyl-3H-imidazole-4-carbonyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
• 别名: 1-[2-(dimethylamino)ethyl]-5-[(4-methyl-1H-imidazol-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: 3.086953
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.7094276
• LogD (pH = 7.4): -3.5984375
• Log P: -3.589993
• 摩尔折射率: 104.0704 cm^3
• 极化性: 34.191914 Å^3
• 极化表面积: 107.35 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: -1.08
• LOG S: -2.11
• 极化表面积: 107.35 Å^2
• 可自由旋转的化学键: 5