4-(4-methyl-1H-pyrazol-1-yl)-1-{1-methyl-1H-pyrazolo[1,5-a]imidazole-7-carbonyl}piperidine-4-carboxylic acid

• ChemBase编号: 555806
• 分子式: C17H20N6O3
• 平均质量: 356.3791
• 单一同位素质量: 356.15968853
• SMILES: c1(c2n(nc1)ccn2C)C(=O)N1CCC(n2ncc(c2)C)(C(=O)O)CC1
• Canonical SMILES: Cc1cnn(c1)C1(CCN(CC1)C(=O)c1cnn2c1n(C)cc2)C(=O)O
• InChI: InChI=1S/C17H20N6O3/c1-12-9-19-23(11-12)17(16(25)26)3-5-21(6-4-17)15(24)13-10-18-22-8-7-20(2)14(13)22/h7-11H,3-6H2,1-2H3,(H,25,26)
• InChIKey: ZEUHGHYTACPREF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-methyl-1H-pyrazol-1-yl)-1-{1-methyl-1H-pyrazolo[1,5-a]imidazole-7-carbonyl}piperidine-4-carboxylic acid
• IUPAC传统名: 4-(4-methylpyrazol-1-yl)-1-{1-methylpyrazolo[1,5-a]imidazole-7-carbonyl}piperidine-4-carboxylic acid
• 别名: 1-[(1-methyl-1H-imidazo[1,2-b]pyrazol-7-yl)carbonyl]-4-(4-methyl-1H-pyrazol-1-yl)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.3562317
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.3094031
• LogD (pH = 7.4): -2.5778913
• Log P: 0.64286137
• 摩尔折射率: 115.1131 cm^3
• 极化性: 34.698265 Å^3
• 极化表面积: 97.66 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: -0.4
• LOG S: -2.76
• 极化表面积: 97.66 Å^2
• 可自由旋转的化学键: 3