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

• ChemBase编号: 586912
• 分子式: C18H17N7O2
• 平均质量: 363.37328
• 单一同位素质量: 363.14437282
• SMILES: c12c(C(=O)N(Cc3nc(no3)c3cnccc3)C)cnn1c(cc(n2)C)C
• Canonical SMILES: Cc1cc(C)n2c(n1)c(cn2)C(=O)N(Cc1onc(n1)c1cccnc1)C
• InChI: InChI=1S/C18H17N7O2/c1-11-7-12(2)25-17(21-11)14(9-20-25)18(26)24(3)10-15-22-16(23-27-15)13-5-4-6-19-8-13/h4-9H,10H2,1-3H3
• InChIKey: WEAJNOKXJKBUMH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,5,7-trimethyl-N-{[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]methyl}pyrazolo[1,5-a]pyrimidine-3-carboxamide
• IUPAC传统名: N,5,7-trimethyl-N-{[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]methyl}pyrazolo[1,5-a]pyrimidine-3-carboxamide
• 别名: N,5,7-trimethyl-N-{[3-(3-pyridinyl)-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: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.1792912
• LogD (pH = 7.4): 1.1849984
• Log P: 1.1850717
• 摩尔折射率: 120.1965 cm^3
• 极化性: 36.572334 Å^3
• 极化表面积: 102.31 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: 7
• 质子供体: 0
• Log P: -0.19
• LOG S: -3.0
• 极化表面积: 102.31 Å^2
• 可自由旋转的化学键: 4