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

• ChemBase编号: 545101
• 分子式: C19H18N4O4
• 平均质量: 366.37062
• 单一同位素质量: 366.13280508
• SMILES: c1(c2n(nc1)cccn2)C(=O)N1C[C@H]([C@@H](C1)c1cc(OC)ccc1)C(=O)O
• Canonical SMILES: COc1cccc(c1)[C@@H]1CN(C[C@H]1C(=O)O)C(=O)c1cnn2c1nccc2
• InChI: InChI=1S/C19H18N4O4/c1-27-13-5-2-4-12(8-13)15-10-22(11-16(15)19(25)26)18(24)14-9-21-23-7-3-6-20-17(14)23/h2-9,15-16H,10-11H2,1H3,(H,25,26)/t15-,16+/m0/s1
• InChIKey: HZTURHIZZOHFMC-JKSUJKDBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.6391294
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.7815049
• LogD (pH = 7.4): -2.252623
• Log P: 1.07652
• 摩尔折射率: 107.3021 cm^3
• 极化性: 36.398235 Å^3
• 极化表面积: 97.03 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.83
• LOG S: -2.47
• 极化表面积: 97.03 Å^2
• 可自由旋转的化学键: 4