5-oxo-1-[4-(propan-2-yl)phenyl]-N-{pyrazolo[1,5-a]pyrimidin-3-ylmethyl}pyrrolidine-3-carboxamide

• ChemBase编号: 606957
• 分子式: C21H23N5O2
• 平均质量: 377.43962
• 单一同位素质量: 377.185175
• SMILES: c12n(ncc1CNC(=O)C1CN(C(=O)C1)c1ccc(cc1)C(C)C)cccn2
• Canonical SMILES: O=C(C1CC(=O)N(C1)c1ccc(cc1)C(C)C)NCc1cnn2c1nccc2
• InChI: InChI=1S/C21H23N5O2/c1-14(2)15-4-6-18(7-5-15)25-13-16(10-19(25)27)21(28)23-11-17-12-24-26-9-3-8-22-20(17)26/h3-9,12,14,16H,10-11,13H2,1-2H3,(H,23,28)
• InChIKey: UCGATYOGZDOITE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-oxo-1-[4-(propan-2-yl)phenyl]-N-{pyrazolo[1,5-a]pyrimidin-3-ylmethyl}pyrrolidine-3-carboxamide
• IUPAC传统名: 1-(4-isopropylphenyl)-5-oxo-N-{pyrazolo[1,5-a]pyrimidin-3-ylmethyl}pyrrolidine-3-carboxamide
• 别名: 1-(4-isopropylphenyl)-5-oxo-N-(pyrazolo[1,5-a]pyrimidin-3-ylmethyl)-3-pyrrolidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.830624
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.746601
• LogD (pH = 7.4): 1.7466195
• Log P: 1.7466197
• 摩尔折射率: 116.256 cm^3
• 极化性: 40.155865 Å^3
• 极化表面积: 79.6 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.19
• LOG S: -2.97
• 极化表面积: 79.6 Å^2
• 可自由旋转的化学键: 5