(3S,4R)-4-(2-methylphenyl)-1-{pyrazolo[1,5-a]pyrimidine-3-carbonyl}pyrrolidine-3-carboxylic acid

• ChemBase编号: 676292
• 分子式: C19H18N4O3
• 平均质量: 350.37122
• 单一同位素质量: 350.13789046
• SMILES: c1(c2n(nc1)cccn2)C(=O)N1C[C@H]([C@@H](C1)c1c(C)cccc1)C(=O)O
• Canonical SMILES: OC(=O)[C@@H]1CN(C[C@H]1c1ccccc1C)C(=O)c1cnn2c1nccc2
• InChI: InChI=1S/C19H18N4O3/c1-12-5-2-3-6-13(12)15-10-22(11-16(15)19(25)26)18(24)14-9-21-23-8-4-7-20-17(14)23/h2-9,15-16H,10-11H2,1H3,(H,25,26)/t15-,16+/m0/s1
• InChIKey: VCECYFBHZPTKLV-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-4-(2-methylphenyl)-1-{pyrazolo[1,5-a]pyrimidine-3-carbonyl}pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-4-(2-methylphenyl)-1-{pyrazolo[1,5-a]pyrimidine-3-carbonyl}pyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-4-(2-methylphenyl)-1-(pyrazolo[1,5-a]pyrimidin-3-ylcarbonyl)pyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.836124
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.08001294
• LogD (pH = 7.4): -1.497946
• Log P: 1.7476127
• 摩尔折射率: 105.8801 cm^3
• 极化性: 35.61428 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: -0.28
• LOG S: -2.83
• 极化表面积: 87.8 Å^2
• 可自由旋转的化学键: 3