3-(3-phenyl-1,2,4-oxadiazol-5-yl)-N-{pyrazolo[1,5-a]pyrimidin-3-ylmethyl}propanamide

• ChemBase编号: 506400
• 分子式: C18H16N6O2
• 平均质量: 348.35864
• 单一同位素质量: 348.13347378
• SMILES: c12n(ncc1CNC(=O)CCc1nc(no1)c1ccccc1)cccn2
• Canonical SMILES: O=C(NCc1cnn2c1nccc2)CCc1onc(n1)c1ccccc1
• InChI: InChI=1S/C18H16N6O2/c25-15(20-11-14-12-21-24-10-4-9-19-18(14)24)7-8-16-22-17(23-26-16)13-5-2-1-3-6-13/h1-6,9-10,12H,7-8,11H2,(H,20,25)
• InChIKey: XOSUEIJWGPQVGV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-phenyl-1,2,4-oxadiazol-5-yl)-N-{pyrazolo[1,5-a]pyrimidin-3-ylmethyl}propanamide
• IUPAC传统名: 3-(3-phenyl-1,2,4-oxadiazol-5-yl)-N-{pyrazolo[1,5-a]pyrimidin-3-ylmethyl}propanamide
• 别名: 3-(3-phenyl-1,2,4-oxadiazol-5-yl)-N-(pyrazolo[1,5-a]pyrimidin-3-ylmethyl)propanamide

理论计算性质

JChem

• Acid pKa: 14.724543
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.0932486
• LogD (pH = 7.4): 2.0932672
• Log P: 2.0932674
• 摩尔折射率: 116.4663 cm^3
• 极化性: 35.955013 Å^3
• 极化表面积: 98.21 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.21
• LOG S: -2.77
• 极化表面积: 98.21 Å^2
• 可自由旋转的化学键: 6