3-(4-methoxyphenyl)-3-phenyl-N-{pyrazolo[1,5-a]pyrimidin-3-ylmethyl}propanamide

• ChemBase编号: 690701
• 分子式: C23H22N4O2
• 平均质量: 386.44638
• 单一同位素质量: 386.17427596
• SMILES: c12n(ncc1CNC(=O)CC(c1ccc(cc1)OC)c1ccccc1)cccn2
• Canonical SMILES: COc1ccc(cc1)C(c1ccccc1)CC(=O)NCc1cnn2c1nccc2
• InChI: InChI=1S/C23H22N4O2/c1-29-20-10-8-18(9-11-20)21(17-6-3-2-4-7-17)14-22(28)25-15-19-16-26-27-13-5-12-24-23(19)27/h2-13,16,21H,14-15H2,1H3,(H,25,28)
• InChIKey: CFJFPOAHDIRQNK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-methoxyphenyl)-3-phenyl-N-{pyrazolo[1,5-a]pyrimidin-3-ylmethyl}propanamide
• IUPAC传统名: 3-(4-methoxyphenyl)-3-phenyl-N-{pyrazolo[1,5-a]pyrimidin-3-ylmethyl}propanamide
• 别名: 3-(4-methoxyphenyl)-3-phenyl-N-(pyrazolo[1,5-a]pyrimidin-3-ylmethyl)propanamide

理论计算性质

JChem

• Acid pKa: 15.1433935
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.1396294
• LogD (pH = 7.4): 3.1396477
• Log P: 3.139648
• 摩尔折射率: 122.1205 cm^3
• 极化性: 42.660748 Å^3
• 极化表面积: 68.52 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.42
• LOG S: -4.08
• 极化表面积: 68.52 Å^2
• 可自由旋转的化学键: 7