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

• ChemBase编号: 530869
• 分子式: C17H18N6O3
• 平均质量: 354.36322
• 单一同位素质量: 354.14403847
• SMILES: c1(nn2c(c1)nccc2)C(=O)N1CCC(n2ncc(c2)C)(C(=O)O)CC1
• Canonical SMILES: Cc1cnn(c1)C1(CCN(CC1)C(=O)c1nn2c(c1)nccc2)C(=O)O
• InChI: InChI=1S/C17H18N6O3/c1-12-10-19-23(11-12)17(16(25)26)3-7-21(8-4-17)15(24)13-9-14-18-5-2-6-22(14)20-13/h2,5-6,9-11H,3-4,7-8H2,1H3,(H,25,26)
• InChIKey: NKYNLILXGWWUJT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.3208985
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.3920501
• LogD (pH = 7.4): -2.6326938
• Log P: 0.5830713
• 摩尔折射率: 113.8634 cm^3
• 极化性: 34.339924 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: -0.86
• LOG S: -2.36
• 极化表面积: 105.62 Å^2
• 可自由旋转的化学键: 3