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

• ChemBase编号: 699898
• 分子式: C16H20N6O2
• 平均质量: 328.369
• 单一同位素质量: 328.16477391
• SMILES: c12c(C(=O)N(Cc3nc(on3)C(C)C)C)cnn1c(cc(n2)C)C
• Canonical SMILES: Cc1cc(C)n2c(n1)c(cn2)C(=O)N(Cc1noc(n1)C(C)C)C
• InChI: InChI=1S/C16H20N6O2/c1-9(2)15-19-13(20-24-15)8-21(5)16(23)12-7-17-22-11(4)6-10(3)18-14(12)22/h6-7,9H,8H2,1-5H3
• InChIKey: VHRIOGFHSVLDNB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,5,7-trimethyl-N-{[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}pyrazolo[1,5-a]pyrimidine-3-carboxamide
• IUPAC传统名: N-[(5-isopropyl-1,2,4-oxadiazol-3-yl)methyl]-N,5,7-trimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide
• 别名: N-[(5-isopropyl-1,2,4-oxadiazol-3-yl)methyl]-N,5,7-trimethylpyrazolo[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): 1.761126
• LogD (pH = 7.4): 1.7611307
• Log P: 1.7611307
• 摩尔折射率: 100.7681 cm^3
• 极化性: 32.662357 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: -0.74
• LOG S: -2.27
• 极化表面积: 89.42 Å^2
• 可自由旋转的化学键: 4