1-ethyl-5-(2-{2-methylimidazo[1,2-a]pyridin-3-yl}acetyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid

• ChemBase编号: 602744
• 分子式: C19H21N5O3
• 平均质量: 367.40174
• 单一同位素质量: 367.16443956
• SMILES: c12c(nn(c1CCN(C2)C(=O)Cc1n2c(nc1C)cccc2)CC)C(=O)O
• Canonical SMILES: CCn1nc(c2c1CCN(C2)C(=O)Cc1c(C)nc2n1cccc2)C(=O)O
• InChI: InChI=1S/C19H21N5O3/c1-3-24-14-7-9-22(11-13(14)18(21-24)19(26)27)17(25)10-15-12(2)20-16-6-4-5-8-23(15)16/h4-6,8H,3,7,9-11H2,1-2H3,(H,26,27)
• InChIKey: SFNYLJAXZQEUEC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-5-(2-{2-methylimidazo[1,2-a]pyridin-3-yl}acetyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
• IUPAC传统名: 1-ethyl-5-(2-{2-methylimidazo[1,2-a]pyridin-3-yl}acetyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
• 别名: 1-ethyl-5-[(2-methylimidazo[1,2-a]pyridin-3-yl)acetyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxylic acid

理论计算性质

JChem

• 极化表面积: 92.73 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 3.1318626
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.4517806
• LogD (pH = 7.4): -2.5006359
• Log P: -1.3979297
• 摩尔折射率: 111.7749 cm^3
• 极化性: 37.13009 Å^3

Provided by Chembridge

• 极化表面积: 92.73 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 1
• Log P: 0.89
• LOG S: -2.64