4-(2-methyl-1H-imidazol-1-yl)-1-{pyrazolo[1,5-a]pyridine-3-carbonyl}piperidine-4-carboxylic acid

• ChemBase编号: 734279
• 分子式: C18H19N5O3
• 平均质量: 353.37516
• 单一同位素质量: 353.14878949
• SMILES: c1(c2n(nc1)cccc2)C(=O)N1CCC(n2c(ncc2)C)(C(=O)O)CC1
• Canonical SMILES: OC(=O)C1(CCN(CC1)C(=O)c1cnn2c1cccc2)n1ccnc1C
• InChI: InChI=1S/C18H19N5O3/c1-13-19-7-11-22(13)18(17(25)26)5-9-21(10-6-18)16(24)14-12-20-23-8-3-2-4-15(14)23/h2-4,7-8,11-12H,5-6,9-10H2,1H3,(H,25,26)
• InChIKey: VKEWJTDTTQEKIG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-methyl-1H-imidazol-1-yl)-1-{pyrazolo[1,5-a]pyridine-3-carbonyl}piperidine-4-carboxylic acid
• IUPAC传统名: 4-(2-methylimidazol-1-yl)-1-{pyrazolo[1,5-a]pyridine-3-carbonyl}piperidine-4-carboxylic acid
• 别名: 4-(2-methyl-1H-imidazol-1-yl)-1-(pyrazolo[1,5-a]pyridin-3-ylcarbonyl)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.3532615
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.7615769
• LogD (pH = 7.4): -1.1030883
• Log P: -0.75264853
• 摩尔折射率: 104.7873 cm^3
• 极化性: 35.83617 Å^3
• 极化表面积: 92.73 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.25
• LOG S: -2.87
• 极化表面积: 92.73 Å^2
• 可自由旋转的化学键: 3