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

• ChemBase编号: 489114
• 分子式: C16H15N7O2S
• 平均质量: 369.401
• 单一同位素质量: 369.10079376
• SMILES: c12n(c(cc(n1)C(=O)NCc1nc(on1)c1sccc1)C(C)C)ncn2
• Canonical SMILES: O=C(c1cc(C(C)C)n2c(n1)ncn2)NCc1noc(n1)c1cccs1
• InChI: InChI=1S/C16H15N7O2S/c1-9(2)11-6-10(20-16-18-8-19-23(11)16)14(24)17-7-13-21-15(25-22-13)12-4-3-5-26-12/h3-6,8-9H,7H2,1-2H3,(H,17,24)
• InChIKey: JYWUIHDIKUQVNP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(propan-2-yl)-N-{[5-(thiophen-2-yl)-1,2,4-oxadiazol-3-yl]methyl}-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide
• IUPAC传统名: 7-isopropyl-N-{[5-(thiophen-2-yl)-1,2,4-oxadiazol-3-yl]methyl}-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide
• 别名: 7-isopropyl-N-{[5-(2-thienyl)-1,2,4-oxadiazol-3-yl]methyl}[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.497375
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.4454238
• LogD (pH = 7.4): 2.4454243
• Log P: 2.4454246
• 摩尔折射率: 118.0842 cm^3
• 极化性: 35.42478 Å^3
• 极化表面积: 111.1 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.2
• LOG S: -2.92
• 极化表面积: 111.1 Å^2
• 可自由旋转的化学键: 5