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

• ChemBase编号: 740571
• 分子式: C16H16N6O3
• 平均质量: 340.33664
• 单一同位素质量: 340.1283884
• SMILES: c1(nn2c(c1)nccc2)C(=O)N1CCC(n2cncc2)(C(=O)O)CC1
• Canonical SMILES: OC(=O)C1(CCN(CC1)C(=O)c1nn2c(c1)nccc2)n1cncc1
• InChI: InChI=1S/C16H16N6O3/c23-14(12-10-13-18-4-1-6-22(13)19-12)20-7-2-16(3-8-20,15(24)25)21-9-5-17-11-21/h1,4-6,9-11H,2-3,7-8H2,(H,24,25)
• InChIKey: NDGWMLPVJPYKPG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化性: 32.592815 Å^3
• 极化表面积: 105.62 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 3.1708448
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.88326854
• LogD (pH = 7.4): -1.597383
• Log P: -0.86411065
• 摩尔折射率: 97.7703 cm^3

Provided by Chembridge

• 极化表面积: 105.62 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 6
• 质子供体: 1
• Log P: -1.7
• LOG S: -1.54