1-(propan-2-yl)-N-{[3-(pyrimidin-2-yl)-1,2,4-oxadiazol-5-yl]methyl}-1H-pyrazole-4-carboxamide

• ChemBase编号: 668719
• 分子式: C14H15N7O2
• 平均质量: 313.3146
• 单一同位素质量: 313.12872276
• SMILES: c1(nc(on1)CNC(=O)c1cn(nc1)C(C)C)c1ncccn1
• Canonical SMILES: O=C(c1cnn(c1)C(C)C)NCc1onc(n1)c1ncccn1
• InChI: InChI=1S/C14H15N7O2/c1-9(2)21-8-10(6-18-21)14(22)17-7-11-19-13(20-23-11)12-15-4-3-5-16-12/h3-6,8-9H,7H2,1-2H3,(H,17,22)
• InChIKey: PQLGLPBMFBPLRY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(propan-2-yl)-N-{[3-(pyrimidin-2-yl)-1,2,4-oxadiazol-5-yl]methyl}-1H-pyrazole-4-carboxamide
• IUPAC传统名: 1-isopropyl-N-{[3-(pyrimidin-2-yl)-1,2,4-oxadiazol-5-yl]methyl}pyrazole-4-carboxamide
• 别名: 1-isopropyl-N-{[3-(2-pyrimidinyl)-1,2,4-oxadiazol-5-yl]methyl}-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.932023
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.93031037
• LogD (pH = 7.4): 0.9303212
• Log P: 0.9303225
• 摩尔折射率: 115.0099 cm^3
• 极化性: 29.924314 Å^3
• 极化表面积: 111.62 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: 0.1
• LOG S: -2.88
• 极化表面积: 111.62 Å^2
• 可自由旋转的化学键: 5