7-methyl-N-{[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl}pyrazolo[1,5-a]pyrimidine-6-carboxamide

• ChemBase编号: 759618
• 分子式: C18H16N6O2
• 平均质量: 348.35864
• 单一同位素质量: 348.13347378
• SMILES: c1(c(n2c(nc1)ccn2)C)C(=O)NCc1nc(no1)c1c(C)cccc1
• Canonical SMILES: O=C(c1cnc2n(c1C)ncc2)NCc1onc(n1)c1ccccc1C
• InChI: InChI=1S/C18H16N6O2/c1-11-5-3-4-6-13(11)17-22-16(26-23-17)10-20-18(25)14-9-19-15-7-8-21-24(15)12(14)2/h3-9H,10H2,1-2H3,(H,20,25)
• InChIKey: QRXDTJOBELLFEH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-methyl-N-{[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl}pyrazolo[1,5-a]pyrimidine-6-carboxamide
• IUPAC传统名: 7-methyl-N-{[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl}pyrazolo[1,5-a]pyrimidine-6-carboxamide
• 别名: 7-methyl-N-{[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl}pyrazolo[1,5-a]pyrimidine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 13.254763
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.482293
• LogD (pH = 7.4): 2.48233
• Log P: 2.482331
• 摩尔折射率: 117.9064 cm^3
• 极化性: 35.597675 Å^3
• 极化表面积: 98.21 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.49
• LOG S: -3.87
• 极化表面积: 98.21 Å^2
• 可自由旋转的化学键: 4