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

• ChemBase编号: 695623
• 分子式: C19H18N6O2
• 平均质量: 362.38522
• 单一同位素质量: 362.14912385
• SMILES: c1(c2n(nc1)cc(cn2)C)C(=O)N(Cc1nc(no1)c1cc(ccc1)C)C
• Canonical SMILES: Cc1cccc(c1)c1noc(n1)CN(C(=O)c1cnn2c1ncc(c2)C)C
• InChI: InChI=1S/C19H18N6O2/c1-12-5-4-6-14(7-12)17-22-16(27-23-17)11-24(3)19(26)15-9-21-25-10-13(2)8-20-18(15)25/h4-10H,11H2,1-3H3
• InChIKey: YURNYWXAJUCQIP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.0611966
• LogD (pH = 7.4): 3.0612
• Log P: 3.0612
• 摩尔折射率: 122.6946 cm^3
• 极化性: 37.439167 Å^3
• 极化表面积: 89.42 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: 0
• Log P: 2.27
• LOG S: -3.78
• 极化表面积: 89.42 Å^2
• 可自由旋转的化学键: 4