4-(1H-imidazol-1-yl)-1-{6-methylpyrazolo[1,5-a]pyrimidine-3-carbonyl}piperidine-4-carboxylic acid

• ChemBase编号: 605822
• 分子式: C17H18N6O3
• 平均质量: 354.36322
• 单一同位素质量: 354.14403847
• SMILES: c1(c2n(nc1)cc(cn2)C)C(=O)N1CCC(n2cncc2)(C(=O)O)CC1
• Canonical SMILES: Cc1cnc2n(c1)ncc2C(=O)N1CCC(CC1)(C(=O)O)n1cncc1
• InChI: InChI=1S/C17H18N6O3/c1-12-8-19-14-13(9-20-23(14)10-12)15(24)21-5-2-17(3-6-21,16(25)26)22-7-4-18-11-22/h4,7-11H,2-3,5-6H2,1H3,(H,25,26)
• InChIKey: JBZIPLSGBLTVAF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1H-imidazol-1-yl)-1-{6-methylpyrazolo[1,5-a]pyrimidine-3-carbonyl}piperidine-4-carboxylic acid
• IUPAC传统名: 4-(imidazol-1-yl)-1-{6-methylpyrazolo[1,5-a]pyrimidine-3-carbonyl}piperidine-4-carboxylic acid
• 别名: 4-(1H-imidazol-1-yl)-1-[(6-methylpyrazolo[1,5-a]pyrimidin-3-yl)carbonyl]piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.111416
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.75600296
• LogD (pH = 7.4): -1.4699355
• Log P: -0.73723274
• 摩尔折射率: 103.1835 cm^3
• 极化性: 34.34488 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

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -2.0
• LOG S: -1.39
• 极化表面积: 105.62 Å^2
• 可自由旋转的化学键: 3