2-(1-{2,5,7-trimethylpyrazolo[1,5-a]pyrimidine-3-carbonyl}pyrrolidin-3-yl)benzoic acid

• ChemBase编号: 831524
• 分子式: C21H22N4O3
• 平均质量: 378.42438
• 单一同位素质量: 378.16919058
• SMILES: c12c(C(=O)N3CC(c4c(C(=O)O)cccc4)CC3)c(nn1c(cc(n2)C)C)C
• Canonical SMILES: Cc1cc(C)n2c(n1)c(c(n2)C)C(=O)N1CCC(C1)c1ccccc1C(=O)O
• InChI: InChI=1S/C21H22N4O3/c1-12-10-13(2)25-19(22-12)18(14(3)23-25)20(26)24-9-8-15(11-24)16-6-4-5-7-17(16)21(27)28/h4-7,10,15H,8-9,11H2,1-3H3,(H,27,28)
• InChIKey: CTZYOSMQLJWIIA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-{2,5,7-trimethylpyrazolo[1,5-a]pyrimidine-3-carbonyl}pyrrolidin-3-yl)benzoic acid
• IUPAC传统名: 2-(1-{2,5,7-trimethylpyrazolo[1,5-a]pyrimidine-3-carbonyl}pyrrolidin-3-yl)benzoic acid
• 别名: 2-{1-[(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-3-yl)carbonyl]-3-pyrrolidinyl}benzoic acid

理论计算性质

JChem

• Acid pKa: 3.8805692
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.34884956
• LogD (pH = 7.4): -1.249194
• Log P: 1.9754239
• 摩尔折射率: 116.3419 cm^3
• 极化性: 39.099934 Å^3
• 极化表面积: 87.8 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: 0.86
• LOG S: -2.69
• 极化表面积: 87.8 Å^2
• 可自由旋转的化学键: 3