N,5,7-trimethyl-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-2-carboxamide

• ChemBase编号: 833919
• 分子式: C19H18N6O2
• 平均质量: 362.38522
• 单一同位素质量: 362.14912385
• SMILES: c12n(nc(c1)C(=O)N(Cc1nc(no1)c1ccccc1)C)c(cc(n2)C)C
• Canonical SMILES: Cc1cc(C)n2c(n1)cc(n2)C(=O)N(Cc1onc(n1)c1ccccc1)C
• InChI: InChI=1S/C19H18N6O2/c1-12-9-13(2)25-16(20-12)10-15(22-25)19(26)24(3)11-17-21-18(23-27-17)14-7-5-4-6-8-14/h4-10H,11H2,1-3H3
• InChIKey: ZXFZNYJOEWXLEU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.8059478
• LogD (pH = 7.4): 2.8059518
• Log P: 2.805952
• 摩尔折射率: 121.9814 cm^3
• 极化性: 37.43835 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: 1.65
• LOG S: -3.25
• 极化表面积: 89.42 Å^2
• 可自由旋转的化学键: 4