3-(2H-1,3-benzodioxol-5-yl)-N-{pyrazolo[1,5-a]pyrimidin-3-ylmethyl}propanamide

• ChemBase编号: 722909
• 分子式: C17H16N4O3
• 平均质量: 324.33394
• 单一同位素质量: 324.12224039
• SMILES: c12n(ncc1CNC(=O)CCc1cc3c(OCO3)cc1)cccn2
• Canonical SMILES: O=C(NCc1cnn2c1nccc2)CCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C17H16N4O3/c22-16(5-3-12-2-4-14-15(8-12)24-11-23-14)19-9-13-10-20-21-7-1-6-18-17(13)21/h1-2,4,6-8,10H,3,5,9,11H2,(H,19,22)
• InChIKey: KWOVLCLPOTZXEM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2H-1,3-benzodioxol-5-yl)-N-{pyrazolo[1,5-a]pyrimidin-3-ylmethyl}propanamide
• IUPAC传统名: 3-(2H-1,3-benzodioxol-5-yl)-N-{pyrazolo[1,5-a]pyrimidin-3-ylmethyl}propanamide
• 别名: 3-(1,3-benzodioxol-5-yl)-N-(pyrazolo[1,5-a]pyrimidin-3-ylmethyl)propanamide

理论计算性质

JChem

• Acid pKa: 14.702553
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4997109
• LogD (pH = 7.4): 1.4997294
• Log P: 1.4997296
• 摩尔折射率: 96.7806 cm^3
• 极化性: 33.044373 Å^3
• 极化表面积: 77.75 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: 5
• 质子供体: 1
• Log P: 0.82
• LOG S: -2.27
• 极化表面积: 77.75 Å^2
• 可自由旋转的化学键: 5