2,7-dimethyl-N-{[3-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-5-yl]methyl}pyrazolo[1,5-a]pyrimidine-5-carboxamide

• ChemBase编号: 763103
• 分子式: C17H16N6O2S
• 平均质量: 368.41294
• 单一同位素质量: 368.10554478
• SMILES: c12n(nc(c2)C)c(cc(n1)C(=O)NCc1nc(no1)Cc1sccc1)C
• Canonical SMILES: Cc1nn2c(c1)nc(cc2C)C(=O)NCc1onc(n1)Cc1cccs1
• InChI: InChI=1S/C17H16N6O2S/c1-10-6-15-19-13(7-11(2)23(15)21-10)17(24)18-9-16-20-14(22-25-16)8-12-4-3-5-26-12/h3-7H,8-9H2,1-2H3,(H,18,24)
• InChIKey: LIEKMUNAUPAPNO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,7-dimethyl-N-{[3-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-5-yl]methyl}pyrazolo[1,5-a]pyrimidine-5-carboxamide
• IUPAC传统名: 2,7-dimethyl-N-{[3-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-5-yl]methyl}pyrazolo[1,5-a]pyrimidine-5-carboxamide
• 别名: 2,7-dimethyl-N-{[3-(2-thienylmethyl)-1,2,4-oxadiazol-5-yl]methyl}pyrazolo[1,5-a]pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.69685
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.4440503
• LogD (pH = 7.4): 2.4442377
• Log P: 2.4442403
• 摩尔折射率: 107.9098 cm^3
• 极化性: 35.418716 Å^3
• 极化表面积: 98.21 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: 6
• 质子供体: 1
• Log P: 1.43
• LOG S: -3.11
• 极化表面积: 98.21 Å^2
• 可自由旋转的化学键: 5